[{"issue":"9","year":"2022","date_created":"2022-10-11T08:09:28Z","publisher":"American Chemical Society (ACS)","title":"Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks","publication":"ACS Nano","language":[{"iso":"eng"}],"keyword":["General Physics and Astronomy","General Engineering","General Materials Science"],"publication_status":"published","publication_identifier":{"issn":["1936-0851","1936-086X"]},"citation":{"apa":"Schulze Lammers, B., López-Salas, N., Stein Siena, J., Mirhosseini, H., Yesilpinar, D., Heske, J. J., Kühne, T., Fuchs, H., Antonietti, M., & Mönig, H. (2022). Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks. ACS Nano, 16(9), 14284–14296. https://doi.org/10.1021/acsnano.2c04439","short":"B. Schulze Lammers, N. López-Salas, J. Stein Siena, H. Mirhosseini, D. Yesilpinar, J.J. Heske, T. Kühne, H. Fuchs, M. Antonietti, H. Mönig, ACS Nano 16 (2022) 14284–14296.","mla":"Schulze Lammers, Bertram, et al. “Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks.” ACS Nano, vol. 16, no. 9, American Chemical Society (ACS), 2022, pp. 14284–96, doi:10.1021/acsnano.2c04439.","bibtex":"@article{Schulze Lammers_López-Salas_Stein Siena_Mirhosseini_Yesilpinar_Heske_Kühne_Fuchs_Antonietti_Mönig_2022, title={Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks}, volume={16}, DOI={10.1021/acsnano.2c04439}, number={9}, journal={ACS Nano}, publisher={American Chemical Society (ACS)}, author={Schulze Lammers, Bertram and López-Salas, Nieves and Stein Siena, Julya and Mirhosseini, Hossein and Yesilpinar, Damla and Heske, Julian Joachim and Kühne, Thomas and Fuchs, Harald and Antonietti, Markus and Mönig, Harry}, year={2022}, pages={14284–14296} }","ama":"Schulze Lammers B, López-Salas N, Stein Siena J, et al. Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks. ACS Nano. 2022;16(9):14284-14296. doi:10.1021/acsnano.2c04439","chicago":"Schulze Lammers, Bertram, Nieves López-Salas, Julya Stein Siena, Hossein Mirhosseini, Damla Yesilpinar, Julian Joachim Heske, Thomas Kühne, Harald Fuchs, Markus Antonietti, and Harry Mönig. “Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks.” ACS Nano 16, no. 9 (2022): 14284–96. https://doi.org/10.1021/acsnano.2c04439.","ieee":"B. Schulze Lammers et al., “Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks,” ACS Nano, vol. 16, no. 9, pp. 14284–14296, 2022, doi: 10.1021/acsnano.2c04439."},"intvolume":" 16","page":"14284-14296","author":[{"first_name":"Bertram","last_name":"Schulze Lammers","full_name":"Schulze Lammers, Bertram"},{"full_name":"López-Salas, Nieves","last_name":"López-Salas","first_name":"Nieves"},{"full_name":"Stein Siena, Julya","last_name":"Stein Siena","first_name":"Julya"},{"full_name":"Mirhosseini, Hossein","id":"71051","orcid":"0000-0001-6179-1545","last_name":"Mirhosseini","first_name":"Hossein"},{"last_name":"Yesilpinar","full_name":"Yesilpinar, Damla","first_name":"Damla"},{"first_name":"Julian Joachim","last_name":"Heske","full_name":"Heske, Julian Joachim","id":"53238"},{"last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079","first_name":"Thomas"},{"first_name":"Harald","last_name":"Fuchs","full_name":"Fuchs, Harald"},{"first_name":"Markus","last_name":"Antonietti","full_name":"Antonietti, Markus"},{"full_name":"Mönig, Harry","last_name":"Mönig","first_name":"Harry"}],"volume":16,"date_updated":"2022-10-11T08:09:52Z","doi":"10.1021/acsnano.2c04439","type":"journal_article","status":"public","user_id":"71051","department":[{"_id":"613"}],"_id":"33676"},{"publication":"ACS Applied Materials & Interfaces","language":[{"iso":"eng"}],"keyword":["General Materials Science"],"issue":"29","year":"2022","date_created":"2022-10-11T08:18:45Z","publisher":"American Chemical Society (ACS)","title":"Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers","type":"journal_article","status":"public","user_id":"71051","department":[{"_id":"613"}],"_id":"33686","publication_status":"published","publication_identifier":{"issn":["1944-8244","1944-8252"]},"citation":{"ama":"Elizabeth A, Sahoo SK, Phirke H, et al. Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers. ACS Applied Materials &amp; Interfaces. 2022;14(29):34101-34112. doi:10.1021/acsami.2c08257","chicago":"Elizabeth, Amala, Sudhir K. Sahoo, Himanshu Phirke, Tim Kodalle, Thomas Kühne, Jean-Nicolas Audinot, Tom Wirtz, et al. “Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers.” ACS Applied Materials &amp; Interfaces 14, no. 29 (2022): 34101–12. https://doi.org/10.1021/acsami.2c08257.","ieee":"A. Elizabeth et al., “Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers,” ACS Applied Materials &amp; Interfaces, vol. 14, no. 29, pp. 34101–34112, 2022, doi: 10.1021/acsami.2c08257.","apa":"Elizabeth, A., Sahoo, S. K., Phirke, H., Kodalle, T., Kühne, T., Audinot, J.-N., Wirtz, T., Redinger, A., Kaufmann, C. A., Mirhosseini, H., & Mönig, H. (2022). Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers. ACS Applied Materials &amp; Interfaces, 14(29), 34101–34112. https://doi.org/10.1021/acsami.2c08257","mla":"Elizabeth, Amala, et al. “Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers.” ACS Applied Materials &amp; Interfaces, vol. 14, no. 29, American Chemical Society (ACS), 2022, pp. 34101–12, doi:10.1021/acsami.2c08257.","bibtex":"@article{Elizabeth_Sahoo_Phirke_Kodalle_Kühne_Audinot_Wirtz_Redinger_Kaufmann_Mirhosseini_et al._2022, title={Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers}, volume={14}, DOI={10.1021/acsami.2c08257}, number={29}, journal={ACS Applied Materials &amp; Interfaces}, publisher={American Chemical Society (ACS)}, author={Elizabeth, Amala and Sahoo, Sudhir K. and Phirke, Himanshu and Kodalle, Tim and Kühne, Thomas and Audinot, Jean-Nicolas and Wirtz, Tom and Redinger, Alex and Kaufmann, Christian A. and Mirhosseini, Hossein and et al.}, year={2022}, pages={34101–34112} }","short":"A. Elizabeth, S.K. Sahoo, H. Phirke, T. Kodalle, T. Kühne, J.-N. Audinot, T. Wirtz, A. Redinger, C.A. Kaufmann, H. Mirhosseini, H. Mönig, ACS Applied Materials &amp; Interfaces 14 (2022) 34101–34112."},"page":"34101-34112","intvolume":" 14","author":[{"first_name":"Amala","full_name":"Elizabeth, Amala","last_name":"Elizabeth"},{"last_name":"Sahoo","full_name":"Sahoo, Sudhir K.","first_name":"Sudhir K."},{"full_name":"Phirke, Himanshu","last_name":"Phirke","first_name":"Himanshu"},{"first_name":"Tim","last_name":"Kodalle","full_name":"Kodalle, Tim"},{"id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas"},{"first_name":"Jean-Nicolas","last_name":"Audinot","full_name":"Audinot, Jean-Nicolas"},{"last_name":"Wirtz","full_name":"Wirtz, Tom","first_name":"Tom"},{"first_name":"Alex","full_name":"Redinger, Alex","last_name":"Redinger"},{"full_name":"Kaufmann, Christian A.","last_name":"Kaufmann","first_name":"Christian A."},{"full_name":"Mirhosseini, Hossein","id":"71051","orcid":"0000-0001-6179-1545","last_name":"Mirhosseini","first_name":"Hossein"},{"first_name":"Harry","last_name":"Mönig","full_name":"Mönig, Harry"}],"volume":14,"date_updated":"2022-10-11T08:19:07Z","doi":"10.1021/acsami.2c08257"},{"date_created":"2022-10-11T08:21:08Z","author":[{"full_name":"Raghuwanshi, Mohit","last_name":"Raghuwanshi","first_name":"Mohit"},{"last_name":"Chugh","id":"71511","full_name":"Chugh, Manjusha","first_name":"Manjusha"},{"full_name":"Sozzi, Giovanna","last_name":"Sozzi","first_name":"Giovanna"},{"first_name":"Ana","last_name":"Kanevce","full_name":"Kanevce, Ana"},{"id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas"},{"first_name":"Hossein","full_name":"Mirhosseini, Hossein","id":"71051","last_name":"Mirhosseini","orcid":"0000-0001-6179-1545"},{"first_name":"Roland","last_name":"Wuerz","full_name":"Wuerz, Roland"},{"full_name":"Cojocaru‐Mirédin, Oana","last_name":"Cojocaru‐Mirédin","first_name":"Oana"}],"volume":34,"date_updated":"2022-10-11T08:21:29Z","publisher":"Wiley","doi":"10.1002/adma.202203954","title":"Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se 2 Thin‐Film Solar Cells","issue":"37","publication_status":"published","publication_identifier":{"issn":["0935-9648","1521-4095"]},"citation":{"apa":"Raghuwanshi, M., Chugh, M., Sozzi, G., Kanevce, A., Kühne, T., Mirhosseini, H., Wuerz, R., & Cojocaru‐Mirédin, O. (2022). Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            2            Thin‐Film Solar Cells. Advanced Materials, 34(37), Article 2203954. https://doi.org/10.1002/adma.202203954","short":"M. Raghuwanshi, M. Chugh, G. Sozzi, A. Kanevce, T. Kühne, H. Mirhosseini, R. Wuerz, O. Cojocaru‐Mirédin, Advanced Materials 34 (2022).","mla":"Raghuwanshi, Mohit, et al. “Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            2            Thin‐Film Solar Cells.” Advanced Materials, vol. 34, no. 37, 2203954, Wiley, 2022, doi:10.1002/adma.202203954.","bibtex":"@article{Raghuwanshi_Chugh_Sozzi_Kanevce_Kühne_Mirhosseini_Wuerz_Cojocaru‐Mirédin_2022, title={Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            2            Thin‐Film Solar Cells}, volume={34}, DOI={10.1002/adma.202203954}, number={372203954}, journal={Advanced Materials}, publisher={Wiley}, author={Raghuwanshi, Mohit and Chugh, Manjusha and Sozzi, Giovanna and Kanevce, Ana and Kühne, Thomas and Mirhosseini, Hossein and Wuerz, Roland and Cojocaru‐Mirédin, Oana}, year={2022} }","ama":"Raghuwanshi M, Chugh M, Sozzi G, et al. Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            2            Thin‐Film Solar Cells. Advanced Materials. 2022;34(37). doi:10.1002/adma.202203954","ieee":"M. Raghuwanshi et al., “Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            2            Thin‐Film Solar Cells,” Advanced Materials, vol. 34, no. 37, Art. no. 2203954, 2022, doi: 10.1002/adma.202203954.","chicago":"Raghuwanshi, Mohit, Manjusha Chugh, Giovanna Sozzi, Ana Kanevce, Thomas Kühne, Hossein Mirhosseini, Roland Wuerz, and Oana Cojocaru‐Mirédin. “Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            2            Thin‐Film Solar Cells.” Advanced Materials 34, no. 37 (2022). https://doi.org/10.1002/adma.202203954."},"intvolume":" 34","year":"2022","user_id":"71051","department":[{"_id":"613"}],"_id":"33689","language":[{"iso":"eng"}],"article_number":"2203954","keyword":["Mechanical Engineering","Mechanics of Materials","General Materials Science"],"type":"journal_article","publication":"Advanced Materials","status":"public"},{"doi":"10.1021/acs.jpcc.2c02984","title":"Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?","volume":126,"date_created":"2022-10-11T08:21:47Z","author":[{"last_name":"Ibaceta-Jaña","full_name":"Ibaceta-Jaña, Josefa","first_name":"Josefa"},{"full_name":"Chugh, Manjusha","id":"71511","last_name":"Chugh","first_name":"Manjusha"},{"full_name":"Novikov, Alexander S.","last_name":"Novikov","first_name":"Alexander S."},{"full_name":"Mirhosseini, Hossein","id":"71051","orcid":"0000-0001-6179-1545","last_name":"Mirhosseini","first_name":"Hossein"},{"last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079","first_name":"Thomas"},{"first_name":"Bernd","last_name":"Szyszka","full_name":"Szyszka, Bernd"},{"first_name":"Markus R.","full_name":"Wagner, Markus R.","last_name":"Wagner"},{"last_name":"Muydinov","full_name":"Muydinov, Ruslan","first_name":"Ruslan"}],"publisher":"American Chemical Society (ACS)","date_updated":"2022-10-11T08:22:03Z","page":"16215-16226","intvolume":" 126","citation":{"chicago":"Ibaceta-Jaña, Josefa, Manjusha Chugh, Alexander S. Novikov, Hossein Mirhosseini, Thomas Kühne, Bernd Szyszka, Markus R. Wagner, and Ruslan Muydinov. “Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?” The Journal of Physical Chemistry C 126, no. 38 (2022): 16215–26. https://doi.org/10.1021/acs.jpcc.2c02984.","ieee":"J. Ibaceta-Jaña et al., “Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?,” The Journal of Physical Chemistry C, vol. 126, no. 38, pp. 16215–16226, 2022, doi: 10.1021/acs.jpcc.2c02984.","ama":"Ibaceta-Jaña J, Chugh M, Novikov AS, et al. Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds? The Journal of Physical Chemistry C. 2022;126(38):16215-16226. doi:10.1021/acs.jpcc.2c02984","short":"J. Ibaceta-Jaña, M. Chugh, A.S. Novikov, H. Mirhosseini, T. Kühne, B. Szyszka, M.R. Wagner, R. Muydinov, The Journal of Physical Chemistry C 126 (2022) 16215–16226.","bibtex":"@article{Ibaceta-Jaña_Chugh_Novikov_Mirhosseini_Kühne_Szyszka_Wagner_Muydinov_2022, title={Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?}, volume={126}, DOI={10.1021/acs.jpcc.2c02984}, number={38}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Ibaceta-Jaña, Josefa and Chugh, Manjusha and Novikov, Alexander S. and Mirhosseini, Hossein and Kühne, Thomas and Szyszka, Bernd and Wagner, Markus R. and Muydinov, Ruslan}, year={2022}, pages={16215–16226} }","mla":"Ibaceta-Jaña, Josefa, et al. “Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?” The Journal of Physical Chemistry C, vol. 126, no. 38, American Chemical Society (ACS), 2022, pp. 16215–26, doi:10.1021/acs.jpcc.2c02984.","apa":"Ibaceta-Jaña, J., Chugh, M., Novikov, A. S., Mirhosseini, H., Kühne, T., Szyszka, B., Wagner, M. R., & Muydinov, R. (2022). Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds? The Journal of Physical Chemistry C, 126(38), 16215–16226. https://doi.org/10.1021/acs.jpcc.2c02984"},"year":"2022","issue":"38","publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","language":[{"iso":"eng"}],"keyword":["Surfaces","Coatings and Films","Physical and Theoretical Chemistry","General Energy","Electronic","Optical and Magnetic Materials"],"department":[{"_id":"613"}],"user_id":"71051","_id":"33690","status":"public","publication":"The Journal of Physical Chemistry C","type":"journal_article"},{"keyword":["2D materials","bifunctional oxygen electrocatalysts","black phosphorus","oxygen evolution reaction","zinc–air batteries"],"language":[{"iso":"eng"}],"_id":"22220","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"304"}],"user_id":"71051","abstract":[{"text":"Abstract Developing resource-abundant and sustainable metal-free bifunctional oxygen electrocatalysts is essential for the practical application of zinc–air batteries (ZABs). 2D black phosphorus (BP) with fully exposed atoms and active lone pair electrons can be promising for oxygen electrocatalysts, which, however, suffers from low catalytic activity and poor electrochemical stability. Herein, guided by density functional theory (DFT) calculations, an efficient metal-free electrocatalyst is demonstrated via covalently bonding BP nanosheets with graphitic carbon nitride (denoted BP-CN-c). The polarized PN covalent bonds in BP-CN-c can efficiently regulate the electron transfer from BP to graphitic carbon nitride and significantly promote the OOH* adsorption on phosphorus atoms. Impressively, the oxygen evolution reaction performance of BP-CN-c (overpotential of 350 mV at 10 mA cm−2, 90\\% retention after 10 h operation) represents the state-of-the-art among the reported BP-based metal-free catalysts. Additionally, BP-CN-c exhibits a small half-wave overpotential of 390 mV for oxygen reduction reaction, representing the first bifunctional BP-based metal-free oxygen catalyst. Moreover, ZABs are assembled incorporating BP-CN-c cathodes, delivering a substantially higher peak power density (168.3 mW cm−2) than the Pt/C+RuO2-based ZABs (101.3 mW cm−2). The acquired insights into interfacial covalent bonds pave the way for the rational design of new and affordable metal-free catalysts.","lang":"eng"}],"status":"public","publication":"Advanced Materials","type":"journal_article","title":"Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions","doi":"https://doi.org/10.1002/adma.202008752","date_updated":"2022-07-21T09:25:33Z","volume":33,"date_created":"2021-05-21T12:38:41Z","author":[{"first_name":"Xia","last_name":"Wang","full_name":"Wang, Xia"},{"first_name":"Ramya","full_name":"Kormath Madam Raghupathy, Ramya","id":"71692","last_name":"Kormath Madam Raghupathy","orcid":"https://orcid.org/0000-0003-4667-9744"},{"first_name":"Christine Joy","last_name":"Querebillo","full_name":"Querebillo, Christine Joy"},{"last_name":"Liao","full_name":"Liao, Zhongquan","first_name":"Zhongquan"},{"last_name":"Li","full_name":"Li, Dongqi","first_name":"Dongqi"},{"last_name":"Lin","full_name":"Lin, Kui","first_name":"Kui"},{"first_name":"Martin","last_name":"Hantusch","full_name":"Hantusch, Martin"},{"full_name":"Sofer, Zdeněk","last_name":"Sofer","first_name":"Zdeněk"},{"full_name":"Li, Baohua","last_name":"Li","first_name":"Baohua"},{"full_name":"Zschech, Ehrenfried","last_name":"Zschech","first_name":"Ehrenfried"},{"last_name":"Weidinger","full_name":"Weidinger, Inez M.","first_name":"Inez M."},{"full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne","first_name":"Thomas"},{"first_name":"Hossein","last_name":"Mirhosseini","orcid":"0000-0001-6179-1545","id":"71051","full_name":"Mirhosseini, Hossein"},{"last_name":"Yu","full_name":"Yu, Minghao","first_name":"Minghao"},{"first_name":"Xinliang","last_name":"Feng","full_name":"Feng, Xinliang"}],"year":"2021","page":"2008752","intvolume":" 33","citation":{"bibtex":"@article{Wang_Kormath Madam Raghupathy_Querebillo_Liao_Li_Lin_Hantusch_Sofer_Li_Zschech_et al._2021, title={Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions}, volume={33}, DOI={https://doi.org/10.1002/adma.202008752}, number={20}, journal={Advanced Materials}, author={Wang, Xia and Kormath Madam Raghupathy, Ramya and Querebillo, Christine Joy and Liao, Zhongquan and Li, Dongqi and Lin, Kui and Hantusch, Martin and Sofer, Zdeněk and Li, Baohua and Zschech, Ehrenfried and et al.}, year={2021}, pages={2008752} }","short":"X. Wang, R. Kormath Madam Raghupathy, C.J. Querebillo, Z. Liao, D. Li, K. Lin, M. Hantusch, Z. Sofer, B. Li, E. Zschech, I.M. Weidinger, T. Kühne, H. Mirhosseini, M. Yu, X. Feng, Advanced Materials 33 (2021) 2008752.","mla":"Wang, Xia, et al. “Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions.” Advanced Materials, vol. 33, no. 20, 2021, p. 2008752, doi:https://doi.org/10.1002/adma.202008752.","apa":"Wang, X., Kormath Madam Raghupathy, R., Querebillo, C. J., Liao, Z., Li, D., Lin, K., Hantusch, M., Sofer, Z., Li, B., Zschech, E., Weidinger, I. M., Kühne, T., Mirhosseini, H., Yu, M., & Feng, X. (2021). Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions. Advanced Materials, 33(20), 2008752. https://doi.org/10.1002/adma.202008752","chicago":"Wang, Xia, Ramya Kormath Madam Raghupathy, Christine Joy Querebillo, Zhongquan Liao, Dongqi Li, Kui Lin, Martin Hantusch, et al. “Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions.” Advanced Materials 33, no. 20 (2021): 2008752. https://doi.org/10.1002/adma.202008752.","ieee":"X. Wang et al., “Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions,” Advanced Materials, vol. 33, no. 20, p. 2008752, 2021, doi: https://doi.org/10.1002/adma.202008752.","ama":"Wang X, Kormath Madam Raghupathy R, Querebillo CJ, et al. Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions. Advanced Materials. 2021;33(20):2008752. doi:https://doi.org/10.1002/adma.202008752"},"issue":"20"},{"year":"2021","citation":{"apa":"Ghasemi, A., Mirhosseini, H., & Kühne, T. (2021). Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study. Phys. Chem. Chem. Phys., 23, 6422–6432. https://doi.org/10.1039/D0CP06185A","bibtex":"@article{Ghasemi_Mirhosseini_Kühne_2021, title={Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study}, volume={23}, DOI={10.1039/D0CP06185A}, journal={Phys. Chem. Chem. Phys.}, publisher={The Royal Society of Chemistry}, author={Ghasemi, Alireza and Mirhosseini, Hossein and Kühne, Thomas}, year={2021}, pages={6422–6432} }","short":"A. Ghasemi, H. Mirhosseini, T. Kühne, Phys. Chem. Chem. Phys. 23 (2021) 6422–6432.","mla":"Ghasemi, Alireza, et al. “Thermodynamically Stable Polymorphs of Nitrogen-Rich Carbon Nitrides: A C3N5 Study.” Phys. Chem. Chem. Phys., vol. 23, The Royal Society of Chemistry, 2021, pp. 6422–32, doi:10.1039/D0CP06185A.","ieee":"A. Ghasemi, H. Mirhosseini, and T. Kühne, “Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study,” Phys. Chem. Chem. Phys., vol. 23, pp. 6422–6432, 2021, doi: 10.1039/D0CP06185A.","chicago":"Ghasemi, Alireza, Hossein Mirhosseini, and Thomas Kühne. “Thermodynamically Stable Polymorphs of Nitrogen-Rich Carbon Nitrides: A C3N5 Study.” Phys. Chem. Chem. Phys. 23 (2021): 6422–32. https://doi.org/10.1039/D0CP06185A.","ama":"Ghasemi A, Mirhosseini H, Kühne T. Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study. Phys Chem Chem Phys. 2021;23:6422-6432. doi:10.1039/D0CP06185A"},"page":"6422-6432","intvolume":" 23","title":"Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study","doi":"10.1039/D0CP06185A","date_updated":"2022-07-21T09:26:33Z","publisher":"The Royal Society of Chemistry","author":[{"first_name":"Alireza","last_name":"Ghasemi","full_name":"Ghasemi, Alireza","id":"77282"},{"first_name":"Hossein","id":"71051","full_name":"Mirhosseini, Hossein","orcid":"0000-0001-6179-1545","last_name":"Mirhosseini"},{"first_name":"Thomas","last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas"}],"date_created":"2022-01-31T11:00:05Z","volume":23,"abstract":[{"lang":"eng","text":"We have carried out an extensive search for stable polymorphs of carbon nitride with C3N5 stoichiometry using the minima hopping method. Contrary to the widely held opinion that stacked{,} planar{,} graphite-like structures are energetically the most stable carbon nitride polymorphs for various nitrogen contents{,} we find that this does not apply for nitrogen-rich materials owing to the high abundance of N–N bonds. In fact{,} our results disclose novel morphologies with moieties not previously considered for C3N5. We demonstrate that nitrogen-rich compounds crystallize in a large variety of different structures due to particular characteristics of their energy landscapes. The newly found low-energy structures of C3N5 have band gaps within good agreement with the values measured in experimental studies."}],"status":"public","type":"journal_article","publication":"Phys. Chem. Chem. Phys.","language":[{"iso":"eng"}],"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"29700","user_id":"71051","department":[{"_id":"304"}]},{"title":"A combinatorial study of electrochemical anion intercalation into graphite","doi":"10.1088/2053-1591/ac1965","publisher":"IOP Publishing","date_updated":"2022-10-10T08:23:07Z","volume":8,"date_created":"2022-10-10T08:22:50Z","author":[{"first_name":"Manjusha","id":"71511","full_name":"Chugh, Manjusha","last_name":"Chugh"},{"last_name":"Jain","full_name":"Jain, Mitisha","first_name":"Mitisha"},{"first_name":"Gang","full_name":"Wang, Gang","last_name":"Wang"},{"full_name":"Nia, Ali Shaygan","last_name":"Nia","first_name":"Ali Shaygan"},{"id":"71051","full_name":"Mirhosseini, Hossein","orcid":"0000-0001-6179-1545","last_name":"Mirhosseini","first_name":"Hossein"},{"first_name":"Thomas","last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas"}],"year":"2021","intvolume":" 8","citation":{"short":"M. Chugh, M. Jain, G. Wang, A.S. Nia, H. Mirhosseini, T. Kühne, Materials Research Express 8 (2021).","bibtex":"@article{Chugh_Jain_Wang_Nia_Mirhosseini_Kühne_2021, title={A combinatorial study of electrochemical anion intercalation into graphite}, volume={8}, DOI={10.1088/2053-1591/ac1965}, number={8085502}, journal={Materials Research Express}, publisher={IOP Publishing}, author={Chugh, Manjusha and Jain, Mitisha and Wang, Gang and Nia, Ali Shaygan and Mirhosseini, Hossein and Kühne, Thomas}, year={2021} }","mla":"Chugh, Manjusha, et al. “A Combinatorial Study of Electrochemical Anion Intercalation into Graphite.” Materials Research Express, vol. 8, no. 8, 085502, IOP Publishing, 2021, doi:10.1088/2053-1591/ac1965.","apa":"Chugh, M., Jain, M., Wang, G., Nia, A. S., Mirhosseini, H., & Kühne, T. (2021). A combinatorial study of electrochemical anion intercalation into graphite. Materials Research Express, 8(8), Article 085502. https://doi.org/10.1088/2053-1591/ac1965","ieee":"M. Chugh, M. Jain, G. Wang, A. S. Nia, H. Mirhosseini, and T. Kühne, “A combinatorial study of electrochemical anion intercalation into graphite,” Materials Research Express, vol. 8, no. 8, Art. no. 085502, 2021, doi: 10.1088/2053-1591/ac1965.","chicago":"Chugh, Manjusha, Mitisha Jain, Gang Wang, Ali Shaygan Nia, Hossein Mirhosseini, and Thomas Kühne. “A Combinatorial Study of Electrochemical Anion Intercalation into Graphite.” Materials Research Express 8, no. 8 (2021). https://doi.org/10.1088/2053-1591/ac1965.","ama":"Chugh M, Jain M, Wang G, Nia AS, Mirhosseini H, Kühne T. A combinatorial study of electrochemical anion intercalation into graphite. Materials Research Express. 2021;8(8). doi:10.1088/2053-1591/ac1965"},"publication_identifier":{"issn":["2053-1591"]},"publication_status":"published","issue":"8","keyword":["Metals and Alloys","Polymers and Plastics","Surfaces","Coatings and Films","Biomaterials","Electronic","Optical and Magnetic Materials"],"article_number":"085502","language":[{"iso":"eng"}],"_id":"33655","department":[{"_id":"613"}],"user_id":"71051","abstract":[{"text":"Abstract\r\n Dual-ion batteries are considered to be an emerging viable energy storage technology owing to their safety, high power capability, low cost, and scalability. Intercalation of anions into a graphite positive electrode provides high operating voltage and improved energy density to such dual-ion batteries. In this work, we have performed a combinatorial study of graphite intercalation compounds considering four anions, namely hexafluorophosphate (PF\r\n \r\n\r\n\r\n \r\n \r\n \r\n \r\n 6\r\n \r\n \r\n −\r\n \r\n \r\n \r\n \r\n ), perchlorate (ClO\r\n \r\n\r\n\r\n \r\n \r\n \r\n \r\n 4\r\n \r\n \r\n −\r\n \r\n \r\n \r\n \r\n ), bis(fluorosulfonyl)imide (FSI−), and bis(trifluoromethanesulfonyl)imide (TFSI−), via first-principles calculations. The structural properties and energetics of the intercalation compounds are compared based on different sizes, geometries, and the physical and chemical properties of the intercalated anions. The staging mechanism of anion intercalation into graphite and the specific capacities, and voltage profiles of the intercalated compounds are investigated. A comparison regarding battery electrochemistry is also done with available experimental observations. Our calculated intercalation energies and voltage profiles show that the initial anion intercalation into graphite is less favorable than subsequent ones for all the anions considered in this study. Although the effect of the size of anions in a graphite cathode on various properties of the intercalated compounds is not as significant as the size of cations in a graphite anode, some distinction between the studied anions can still be made. Among the studied anions, the intercalation compounds based on PF\r\n \r\n\r\n\r\n \r\n \r\n \r\n \r\n 6\r\n \r\n \r\n −\r\n \r\n \r\n \r\n \r\n are the most stable ones. These PF\r\n \r\n\r\n\r\n \r\n \r\n \r\n \r\n 6\r\n \r\n \r\n −\r\n \r\n \r\n \r\n \r\n anions cause relatively small structural deformations of the graphite and have the highest oxidative ability, highest onset voltage, and highest diffusion barrier along the graphene sheets. The overall small diffusion barriers of the anions within graphite explain the high rate capability of dual-ion batteries.","lang":"eng"}],"status":"public","publication":"Materials Research Express","type":"journal_article"},{"publication_identifier":{"issn":["0927-0256"]},"publication_status":"published","year":"2021","intvolume":" 197","citation":{"ieee":"H. Mirhosseini, H. Tahmasbi, S. R. Kuchana, A. Ghasemi, and T. Kühne, “An automated approach for developing neural network interatomic potentials with FLAME,” Computational Materials Science, vol. 197, Art. no. 110567, 2021, doi: 10.1016/j.commatsci.2021.110567.","chicago":"Mirhosseini, Hossein, Hossein Tahmasbi, Sai Ram Kuchana, Alireza Ghasemi, and Thomas Kühne. “An Automated Approach for Developing Neural Network Interatomic Potentials with FLAME.” Computational Materials Science 197 (2021). https://doi.org/10.1016/j.commatsci.2021.110567.","ama":"Mirhosseini H, Tahmasbi H, Kuchana SR, Ghasemi A, Kühne T. An automated approach for developing neural network interatomic potentials with FLAME. Computational Materials Science. 2021;197. doi:10.1016/j.commatsci.2021.110567","apa":"Mirhosseini, H., Tahmasbi, H., Kuchana, S. R., Ghasemi, A., & Kühne, T. (2021). An automated approach for developing neural network interatomic potentials with FLAME. Computational Materials Science, 197, Article 110567. https://doi.org/10.1016/j.commatsci.2021.110567","mla":"Mirhosseini, Hossein, et al. “An Automated Approach for Developing Neural Network Interatomic Potentials with FLAME.” Computational Materials Science, vol. 197, 110567, Elsevier BV, 2021, doi:10.1016/j.commatsci.2021.110567.","bibtex":"@article{Mirhosseini_Tahmasbi_Kuchana_Ghasemi_Kühne_2021, title={An automated approach for developing neural network interatomic potentials with FLAME}, volume={197}, DOI={10.1016/j.commatsci.2021.110567}, number={110567}, journal={Computational Materials Science}, publisher={Elsevier BV}, author={Mirhosseini, Hossein and Tahmasbi, Hossein and Kuchana, Sai Ram and Ghasemi, Alireza and Kühne, Thomas}, year={2021} }","short":"H. Mirhosseini, H. Tahmasbi, S.R. Kuchana, A. Ghasemi, T. Kühne, Computational Materials Science 197 (2021)."},"date_updated":"2022-10-10T08:24:13Z","publisher":"Elsevier BV","volume":197,"date_created":"2022-10-10T08:23:50Z","author":[{"first_name":"Hossein","id":"71051","full_name":"Mirhosseini, Hossein","last_name":"Mirhosseini","orcid":"0000-0001-6179-1545"},{"full_name":"Tahmasbi, Hossein","last_name":"Tahmasbi","first_name":"Hossein"},{"full_name":"Kuchana, Sai Ram","last_name":"Kuchana","first_name":"Sai Ram"},{"full_name":"Ghasemi, Alireza","id":"77282","last_name":"Ghasemi","first_name":"Alireza"},{"full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne","first_name":"Thomas"}],"title":"An automated approach for developing neural network interatomic potentials with FLAME","doi":"10.1016/j.commatsci.2021.110567","publication":"Computational Materials Science","type":"journal_article","status":"public","_id":"33657","department":[{"_id":"613"}],"user_id":"71051","keyword":["Computational Mathematics","General Physics and Astronomy","Mechanics of Materials","General Materials Science","General Chemistry","General Computer Science"],"article_number":"110567","language":[{"iso":"eng"}]},{"year":"2021","citation":{"short":"A. Ranjbar, H. Mirhosseini, T. Kühne, Journal of Physics: Materials 5 (2021).","bibtex":"@article{Ranjbar_Mirhosseini_Kühne_2021, title={On topological materials as photocatalysts for water splitting by visible light}, volume={5}, DOI={10.1088/2515-7639/ac363d}, number={1015001}, journal={Journal of Physics: Materials}, publisher={IOP Publishing}, author={Ranjbar, Ahmad and Mirhosseini, Hossein and Kühne, Thomas}, year={2021} }","mla":"Ranjbar, Ahmad, et al. “On Topological Materials as Photocatalysts for Water Splitting by Visible Light.” Journal of Physics: Materials, vol. 5, no. 1, 015001, IOP Publishing, 2021, doi:10.1088/2515-7639/ac363d.","apa":"Ranjbar, A., Mirhosseini, H., & Kühne, T. (2021). On topological materials as photocatalysts for water splitting by visible light. Journal of Physics: Materials, 5(1), Article 015001. https://doi.org/10.1088/2515-7639/ac363d","chicago":"Ranjbar, Ahmad, Hossein Mirhosseini, and Thomas Kühne. “On Topological Materials as Photocatalysts for Water Splitting by Visible Light.” Journal of Physics: Materials 5, no. 1 (2021). https://doi.org/10.1088/2515-7639/ac363d.","ieee":"A. Ranjbar, H. Mirhosseini, and T. Kühne, “On topological materials as photocatalysts for water splitting by visible light,” Journal of Physics: Materials, vol. 5, no. 1, Art. no. 015001, 2021, doi: 10.1088/2515-7639/ac363d.","ama":"Ranjbar A, Mirhosseini H, Kühne T. On topological materials as photocatalysts for water splitting by visible light. Journal of Physics: Materials. 2021;5(1). doi:10.1088/2515-7639/ac363d"},"intvolume":" 5","publication_status":"published","publication_identifier":{"issn":["2515-7639"]},"issue":"1","title":"On topological materials as photocatalysts for water splitting by visible light","doi":"10.1088/2515-7639/ac363d","date_updated":"2022-10-10T08:25:30Z","publisher":"IOP Publishing","date_created":"2022-10-10T08:25:19Z","author":[{"first_name":"Ahmad","last_name":"Ranjbar","full_name":"Ranjbar, Ahmad"},{"first_name":"Hossein","orcid":"0000-0001-6179-1545","last_name":"Mirhosseini","id":"71051","full_name":"Mirhosseini, Hossein"},{"full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne","first_name":"Thomas"}],"volume":5,"abstract":[{"text":"Abstract\r\n We performed a virtual materials screening to identify promising topological materials for photocatalytic water splitting under visible light irradiation. Topological compounds were screened based on band gap, band edge energy, and thermodynamics stability criteria. In addition, topological types for our final candidates were computed based on electronic structures calculated usingthe hybrid density functional theory including exact Hartree–Fock exchange. Our final list contains materials which have band gaps between 1.0 and 2.7 eV in addition to band edge energies suitable for water oxidation and reduction. However, the topological types of these compounds calculated with the hybrid functional differ from those reported previously. To that end, we discuss the importance of computational methods for the calculation of atomic and electronic structures in materials screening processes.","lang":"eng"}],"status":"public","type":"journal_article","publication":"Journal of Physics: Materials","article_number":"015001","keyword":["Condensed Matter Physics","General Materials Science","Atomic and Molecular Physics","and Optics"],"language":[{"iso":"eng"}],"_id":"33659","user_id":"71051","department":[{"_id":"613"}]},{"citation":{"short":"A. Elizabeth, H. Conradi, S. K. Sahoo, T. Kodalle, C. A. Kaufmann, T. Kühne, H. Mirhosseini, D. Abou-Ras, H. Mönig, Acta Materialia 200 (2020).","bibtex":"@article{Elizabeth_Conradi_K. Sahoo_Kodalle_A. Kaufmann_Kühne_Mirhosseini_Abou-Ras_Mönig_2020, title={Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films}, volume={200}, DOI={https://doi.org/10.1016/j.actamat.2020.09.028}, journal={Acta Materialia}, author={Elizabeth, Amala and Conradi, Hauke and K. Sahoo, Sudhir and Kodalle, Tim and A. Kaufmann, Christian and Kühne, Thomas and Mirhosseini, Hossein and Abou-Ras, Daniel and Mönig, Harry}, year={2020} }","mla":"Elizabeth, Amala, et al. “Correlating Facet Orientation, Defect-Level Density and Dipole Layer Formation at the Surface of Polycrystalline CuInSe2 Thin Films.” Acta Materialia, vol. 200, 2020, doi:https://doi.org/10.1016/j.actamat.2020.09.028.","apa":"Elizabeth, A., Conradi, H., K. Sahoo, S., Kodalle, T., A. Kaufmann, C., Kühne, T., … Mönig, H. (2020). Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films. Acta Materialia, 200. https://doi.org/10.1016/j.actamat.2020.09.028","ieee":"A. Elizabeth et al., “Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films,” Acta Materialia, vol. 200, 2020.","chicago":"Elizabeth, Amala, Hauke Conradi, Sudhir K. Sahoo, Tim Kodalle, Christian A. Kaufmann, Thomas Kühne, Hossein Mirhosseini, Daniel Abou-Ras, and Harry Mönig. “Correlating Facet Orientation, Defect-Level Density and Dipole Layer Formation at the Surface of Polycrystalline CuInSe2 Thin Films.” Acta Materialia 200 (2020). https://doi.org/10.1016/j.actamat.2020.09.028.","ama":"Elizabeth A, Conradi H, K. Sahoo S, et al. Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films. Acta Materialia. 2020;200. doi:https://doi.org/10.1016/j.actamat.2020.09.028"},"intvolume":" 200","year":"2020","publication_identifier":{"issn":["1359-6454"]},"doi":"https://doi.org/10.1016/j.actamat.2020.09.028","title":"Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films","date_created":"2020-10-01T09:19:55Z","author":[{"full_name":"Elizabeth, Amala","last_name":"Elizabeth","first_name":"Amala"},{"first_name":"Hauke","full_name":"Conradi, Hauke","last_name":"Conradi"},{"last_name":"K. Sahoo","full_name":"K. Sahoo, Sudhir","first_name":"Sudhir"},{"last_name":"Kodalle","full_name":"Kodalle, Tim","first_name":"Tim"},{"last_name":"A. Kaufmann","full_name":"A. Kaufmann, Christian","first_name":"Christian"},{"first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079"},{"full_name":"Mirhosseini, Hossein","id":"71051","last_name":"Mirhosseini","orcid":"https://orcid.org/0000-0001-6179-1545","first_name":"Hossein"},{"first_name":"Daniel","last_name":"Abou-Ras","full_name":"Abou-Ras, Daniel"},{"first_name":"Harry","last_name":"Mönig","full_name":"Mönig, Harry"}],"volume":200,"date_updated":"2022-01-06T06:54:13Z","status":"public","abstract":[{"text":"Individual grains of chalcopyrite solar cell absorbers can facet in different crystallographic directions at their surfaces. To gain a deeper understanding of the junction formation in these devices, we correlate variations in the surface facet orientation with the defect electronic properties. We use a combined analytical approach based on scanning tunneling spectroscopy (STS), scanning electron microscopy, and electron back scatter diffraction (EBSD), where we perform these experiments on identical surface areas as small as 2 × 2 µm2 with a lateral resolution well below 50 nm. The topography of the absorber surfaces indicates two main morphological features: micro-faceted, long basalt-like columns and their short nano-faceted terminations. Our STS results reveal that the long columns exhibit spectral signatures typical for the presence of pronounced oxidation-induced surface dipoles in conjunction with an increased density of electronic defect levels. In contrast, the nano-faceted terminations of the basalt-like columns are largely passivated in terms of electronic defect levels within the band gap region. Corresponding crystallographic data based on EBSD experiments show that the surface of the basalt-like columns can be assigned to intrinsically polar facet orientations, while the passivated terminations are assigned to non-polar planes. Ab-initio calculations suggest that the polar surfaces are more prone to oxidation and resulting O-induced defects, in comparison to non-polar planes. Our results emphasize the correlation between morphology, surface facet orientations and surface electronic properties. Furthermore, this work aids in gaining a fundamental understanding of oxidation induced lateral inhomogeneities in view of the p-n junction formation in chalcopyrite thin-film solar cells.","lang":"eng"}],"type":"journal_article","publication":"Acta Materialia","language":[{"iso":"eng"}],"keyword":["Chalcopyrite absorber","Scanning tunneling spectroscopy","Electron backscatter diffraction","Density functional theory","Surface dipole"],"user_id":"71692","department":[{"_id":"613"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"19823"},{"type":"journal_article","publication":"Journal of Physics: Materials","status":"public","abstract":[{"lang":"eng","text":"In this work, a high-throughput screening of binary and ternary pnictide- and halide-based compounds is performed to identify promising p-type transparent conductors. Our investigation profits from the emergence of open-access databases based on ab-initio results. The band gap, stability, hole effective mass, and p-type dopability are employed for the materials screening and the validity of these descriptors is discussed. Among the final candidates, BaSiN2 is the most promising compound."}],"user_id":"71692","_id":"21241","language":[{"iso":"eng"}],"issue":"1","citation":{"bibtex":"@article{Wiebeler_Kormath Madam Raghupathy_Mirhosseini_Kühne_2020, title={Virtual screening of nitrogen-, phosphorous- and halide-containing materials as p-type transparent conductors}, volume={4}, DOI={10.1088/2515-7639/abc762}, number={1}, journal={Journal of Physics: Materials}, publisher={{IOP} Publishing}, author={Wiebeler, Hendrik and Kormath Madam Raghupathy, Ramya and Mirhosseini, S. Hossein and Kühne, Thomas}, year={2020}, pages={015004} }","mla":"Wiebeler, Hendrik, et al. “Virtual Screening of Nitrogen-, Phosphorous- and Halide-Containing Materials as p-Type Transparent Conductors.” Journal of Physics: Materials, vol. 4, no. 1, {IOP} Publishing, 2020, p. 015004, doi:10.1088/2515-7639/abc762.","short":"H. Wiebeler, R. Kormath Madam Raghupathy, S.H. Mirhosseini, T. Kühne, Journal of Physics: Materials 4 (2020) 015004.","apa":"Wiebeler, H., Kormath Madam Raghupathy, R., Mirhosseini, S. H., & Kühne, T. (2020). Virtual screening of nitrogen-, phosphorous- and halide-containing materials as p-type transparent conductors. Journal of Physics: Materials, 4(1), 015004. https://doi.org/10.1088/2515-7639/abc762","ama":"Wiebeler H, Kormath Madam Raghupathy R, Mirhosseini SH, Kühne T. Virtual screening of nitrogen-, phosphorous- and halide-containing materials as p-type transparent conductors. Journal of Physics: Materials. 2020;4(1):015004. doi:10.1088/2515-7639/abc762","chicago":"Wiebeler, Hendrik, Ramya Kormath Madam Raghupathy, S. Hossein Mirhosseini, and Thomas Kühne. “Virtual Screening of Nitrogen-, Phosphorous- and Halide-Containing Materials as p-Type Transparent Conductors.” Journal of Physics: Materials 4, no. 1 (2020): 015004. https://doi.org/10.1088/2515-7639/abc762.","ieee":"H. Wiebeler, R. Kormath Madam Raghupathy, S. H. Mirhosseini, and T. Kühne, “Virtual screening of nitrogen-, phosphorous- and halide-containing materials as p-type transparent conductors,” Journal of Physics: Materials, vol. 4, no. 1, p. 015004, 2020."},"intvolume":" 4","page":"015004","year":"2020","date_created":"2021-02-16T11:31:07Z","author":[{"full_name":"Wiebeler, Hendrik","last_name":"Wiebeler","first_name":"Hendrik"},{"first_name":"Ramya","full_name":"Kormath Madam Raghupathy, Ramya","id":"71692","orcid":"https://orcid.org/0000-0003-4667-9744","last_name":"Kormath Madam Raghupathy"},{"first_name":"S. Hossein","orcid":"0000-0001-6179-1545","last_name":"Mirhosseini","id":"71051","full_name":"Mirhosseini, S. Hossein"},{"first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne"}],"volume":4,"publisher":"{IOP} Publishing","date_updated":"2022-01-06T06:54:51Z","doi":"10.1088/2515-7639/abc762","title":"Virtual screening of nitrogen-, phosphorous- and halide-containing materials as p-type transparent conductors"},{"language":[{"iso":"eng"}],"user_id":"71051","department":[{"_id":"304"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"19844","status":"public","abstract":[{"lang":"eng","text":"The defect-electronic properties of {112} microfaceted surfaces of epitaxially grown CuInSe2 thin films are investigated by scanning tunneling spectroscopy and photoelectron spectroscopy techniques after various surface treatments. The intrinsic CuInSe2 surface is found to be largely passivated in terms of electronic defect levels in the band-gap region. However, surface oxidation leads to an overall high density of defect levels in conjunction with a considerable net surface dipole, which persists even after oxide removal. Yet, a subsequent annealing under vacuum restores the initial condition. Such oxidation/reduction cycles are reversible for many times providing robust control of the surface and interface properties in these materials. Based on ab initio simulations, a mechanism where oxygen dissociatively adsorbs and subsequently diffuses to a subsurface site is proposed as the initial step of the observed dipole formation. Our results emphasize the relevance of oxidation-induced dipole effects at the thin film surface and provide a comprehensive understanding toward passivation strategies of these surfaces."}],"type":"journal_article","publication":"Phys. Rev. Materials","doi":"10.1103/PhysRevMaterials.4.063401","title":" Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces","date_created":"2020-10-02T09:16:41Z","author":[{"first_name":"Amala","full_name":"Elizabeth, Amala","last_name":"Elizabeth"},{"first_name":"Sudhir K.","full_name":"Sahoo, Sudhir K.","last_name":"Sahoo"},{"first_name":"David","full_name":"Lockhorn, David","last_name":"Lockhorn"},{"full_name":"Timmer, Alexander","last_name":"Timmer","first_name":"Alexander"},{"first_name":"Nabi","last_name":"Aghdassi","full_name":"Aghdassi, Nabi"},{"last_name":"Zacharias","full_name":"Zacharias, Helmut","first_name":"Helmut"},{"id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas"},{"full_name":"Siebentritt, Susanne","last_name":"Siebentritt","first_name":"Susanne"},{"first_name":"Hossein","id":"71051","full_name":"Mirhosseini, Hossein","last_name":"Mirhosseini","orcid":"https://orcid.org/0000-0001-6179-1545"},{"first_name":"Harry","last_name":"Mönig","full_name":"Mönig, Harry"}],"volume":4,"publisher":"American Physical Society","date_updated":"2022-07-21T09:32:16Z","citation":{"short":"A. Elizabeth, S.K. Sahoo, D. Lockhorn, A. Timmer, N. Aghdassi, H. Zacharias, T. Kühne, S. Siebentritt, H. Mirhosseini, H. Mönig, Phys. Rev. Materials 4 (2020) 063401.","mla":"Elizabeth, Amala, et al. “ Oxidation/Reduction Cycles and Their Reversible Effect on the Dipole Formation at CuInSe2 Surfaces.” Phys. Rev. Materials, vol. 4, American Physical Society, 2020, p. 063401, doi:10.1103/PhysRevMaterials.4.063401.","bibtex":"@article{Elizabeth_Sahoo_Lockhorn_Timmer_Aghdassi_Zacharias_Kühne_Siebentritt_Mirhosseini_Mönig_2020, title={ Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces}, volume={4}, DOI={10.1103/PhysRevMaterials.4.063401}, journal={Phys. Rev. Materials}, publisher={American Physical Society}, author={Elizabeth, Amala and Sahoo, Sudhir K. and Lockhorn, David and Timmer, Alexander and Aghdassi, Nabi and Zacharias, Helmut and Kühne, Thomas and Siebentritt, Susanne and Mirhosseini, Hossein and Mönig, Harry}, year={2020}, pages={063401} }","apa":"Elizabeth, A., Sahoo, S. K., Lockhorn, D., Timmer, A., Aghdassi, N., Zacharias, H., Kühne, T., Siebentritt, S., Mirhosseini, H., & Mönig, H. (2020). Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces. Phys. Rev. Materials, 4, 063401. https://doi.org/10.1103/PhysRevMaterials.4.063401","ieee":"A. Elizabeth et al., “ Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces,” Phys. Rev. Materials, vol. 4, p. 063401, 2020, doi: 10.1103/PhysRevMaterials.4.063401.","chicago":"Elizabeth, Amala, Sudhir K. Sahoo, David Lockhorn, Alexander Timmer, Nabi Aghdassi, Helmut Zacharias, Thomas Kühne, Susanne Siebentritt, Hossein Mirhosseini, and Harry Mönig. “ Oxidation/Reduction Cycles and Their Reversible Effect on the Dipole Formation at CuInSe2 Surfaces.” Phys. Rev. Materials 4 (2020): 063401. https://doi.org/10.1103/PhysRevMaterials.4.063401.","ama":"Elizabeth A, Sahoo SK, Lockhorn D, et al. Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces. Phys Rev Materials. 2020;4:063401. doi:10.1103/PhysRevMaterials.4.063401"},"page":"063401","intvolume":" 4","year":"2020"},{"status":"public","abstract":[{"lang":"eng","text":"Photovoltaics is one of the most promising and fastest-growing renewable energy technologies. Although the price-performance ratio of solar cells has improved significantly over recent years{,} further systematic investigations are needed to achieve higher performance and lower cost for future solar cells. In conjunction with experiments{,} computer simulations are powerful tools to investigate the thermodynamics and kinetics of solar cells. Over the last few years{,} we have developed and employed advanced computational techniques to gain a better understanding of solar cells based on copper indium gallium selenide (Cu(In{,}Ga)Se2). Furthermore{,} we have utilized state-of-the-art data-driven science and machine learning for the development of photovoltaic materials. In this Perspective{,} we review our results along with a survey of the field."}],"publication":"Phys. Chem. Chem. Phys.","type":"journal_article","language":[{"iso":"eng"}],"department":[{"_id":"304"}],"user_id":"71051","_id":"21112","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"intvolume":" 22","page":"26682-26701","citation":{"bibtex":"@article{Mirhosseini_Kormath Madam Raghupathy_Sahoo_Wiebeler_Chugh_Kühne_2020, title={In silico investigation of Cu(In,Ga)Se2-based solar cells}, volume={22}, DOI={10.1039/D0CP04712K}, journal={Phys. Chem. Chem. Phys.}, publisher={The Royal Society of Chemistry}, author={Mirhosseini, S. Hossein and Kormath Madam Raghupathy, Ramya and Sahoo, Sudhir K. and Wiebeler, Hendrik and Chugh, Manjusha and Kühne, Thomas}, year={2020}, pages={26682–26701} }","short":"S.H. Mirhosseini, R. Kormath Madam Raghupathy, S.K. Sahoo, H. Wiebeler, M. Chugh, T. Kühne, Phys. Chem. Chem. Phys. 22 (2020) 26682–26701.","mla":"Mirhosseini, S. Hossein, et al. “In Silico Investigation of Cu(In,Ga)Se2-Based Solar Cells.” Phys. Chem. Chem. Phys., vol. 22, The Royal Society of Chemistry, 2020, pp. 26682–701, doi:10.1039/D0CP04712K.","apa":"Mirhosseini, S. H., Kormath Madam Raghupathy, R., Sahoo, S. K., Wiebeler, H., Chugh, M., & Kühne, T. (2020). In silico investigation of Cu(In,Ga)Se2-based solar cells. Phys. Chem. Chem. Phys., 22, 26682–26701. https://doi.org/10.1039/D0CP04712K","ama":"Mirhosseini SH, Kormath Madam Raghupathy R, Sahoo SK, Wiebeler H, Chugh M, Kühne T. In silico investigation of Cu(In,Ga)Se2-based solar cells. Phys Chem Chem Phys. 2020;22:26682-26701. doi:10.1039/D0CP04712K","chicago":"Mirhosseini, S. Hossein, Ramya Kormath Madam Raghupathy, Sudhir K. Sahoo, Hendrik Wiebeler, Manjusha Chugh, and Thomas Kühne. “In Silico Investigation of Cu(In,Ga)Se2-Based Solar Cells.” Phys. Chem. Chem. Phys. 22 (2020): 26682–701. https://doi.org/10.1039/D0CP04712K.","ieee":"S. H. Mirhosseini, R. Kormath Madam Raghupathy, S. K. Sahoo, H. Wiebeler, M. Chugh, and T. Kühne, “In silico investigation of Cu(In,Ga)Se2-based solar cells,” Phys. Chem. Chem. Phys., vol. 22, pp. 26682–26701, 2020, doi: 10.1039/D0CP04712K."},"year":"2020","doi":"10.1039/D0CP04712K","title":"In silico investigation of Cu(In,Ga)Se2-based solar cells","volume":22,"date_created":"2021-01-29T15:21:45Z","author":[{"id":"71051","full_name":"Mirhosseini, S. Hossein","orcid":"0000-0001-6179-1545","last_name":"Mirhosseini","first_name":"S. Hossein"},{"full_name":"Kormath Madam Raghupathy, Ramya","id":"71692","last_name":"Kormath Madam Raghupathy","orcid":"https://orcid.org/0000-0003-4667-9744","first_name":"Ramya"},{"first_name":"Sudhir K.","full_name":"Sahoo, Sudhir K.","last_name":"Sahoo"},{"last_name":"Wiebeler","full_name":"Wiebeler, Hendrik","first_name":"Hendrik"},{"first_name":"Manjusha","last_name":"Chugh","full_name":"Chugh, Manjusha","id":"71511"},{"first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079"}],"publisher":"The Royal Society of Chemistry","date_updated":"2022-07-21T09:34:02Z"},{"department":[{"_id":"304"}],"user_id":"71051","_id":"21240","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"language":[{"iso":"eng"}],"publication":"Journal of the American Chemical Society","type":"journal_article","status":"public","abstract":[{"lang":"eng","text":"Rechargeable aqueous Zn-ion energy storage devices are promising candidates for next-generation energy storage technologies. However, the lack of highly reversible Zn2+-storage anode materials with low potential windows remains a primary concern. Here, we report a two-dimensional polyarylimide covalent organic framework (PI-COF) anode with high-kinetics Zn2+-storage capability. The well-organized pore channels of PI-COF allow the high accessibility of the build-in redox-active carbonyl groups and efficient ion diffusion with a low energy barrier. The constructed PI-COF anode exhibits a specific capacity (332 C g–1 or 92 mAh g–1 at 0.7 A g–1), a high rate capability (79.8% at 7 A g–1), and a long cycle life (85% over 4000 cycles). In situ Raman investigation and first-principle calculations clarify the two-step Zn2+-storage mechanism, in which imide carbonyl groups reversibly form negatively charged enolates. Dendrite-free full Zn-ion devices are fabricated by coupling PI-COF anodes with MnO2 cathodes, delivering excellent energy densities (23.9 ∼ 66.5 Wh kg–1) and supercapacitor-level power densities (133 ∼ 4782 W kg–1). This study demonstrates the feasibility of covalent organic framework as Zn2+-storage anodes and shows a promising prospect for constructing reliable aqueous energy storage devices."}],"volume":142,"date_created":"2021-02-16T11:28:04Z","author":[{"full_name":"Yu, Minghao","last_name":"Yu","first_name":"Minghao"},{"last_name":"Chandrasekhar","full_name":"Chandrasekhar, Naisa","first_name":"Naisa"},{"full_name":"Kormath Madam Raghupathy, Ramya","id":"71692","last_name":"Kormath Madam Raghupathy","orcid":"https://orcid.org/0000-0003-4667-9744","first_name":"Ramya"},{"full_name":"Ly, Khoa Hoang","last_name":"Ly","first_name":"Khoa Hoang"},{"first_name":"Haozhe","full_name":"Zhang, Haozhe","last_name":"Zhang"},{"first_name":"Evgenia","full_name":"Dmitrieva, Evgenia","last_name":"Dmitrieva"},{"full_name":"Liang, Chaolun","last_name":"Liang","first_name":"Chaolun"},{"last_name":"Lu","full_name":"Lu, Xihong","first_name":"Xihong"},{"last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas"},{"first_name":"S. Hossein","id":"71051","full_name":"Mirhosseini, S. Hossein","last_name":"Mirhosseini","orcid":"0000-0001-6179-1545"},{"full_name":"Weidinger, Inez M.","last_name":"Weidinger","first_name":"Inez M."},{"last_name":"Feng","full_name":"Feng, Xinliang","first_name":"Xinliang"}],"date_updated":"2022-07-21T09:38:24Z","publisher":"American Chemical Society","doi":"10.1021/jacs.0c07992","title":"A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices","issue":"46","publication_identifier":{"issn":["0002-7863"]},"intvolume":" 142","page":"19570-19578","citation":{"chicago":"Yu, Minghao, Naisa Chandrasekhar, Ramya Kormath Madam Raghupathy, Khoa Hoang Ly, Haozhe Zhang, Evgenia Dmitrieva, Chaolun Liang, et al. “A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices.” Journal of the American Chemical Society 142, no. 46 (2020): 19570–78. https://doi.org/10.1021/jacs.0c07992.","ieee":"M. Yu et al., “A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices,” Journal of the American Chemical Society, vol. 142, no. 46, pp. 19570–19578, 2020, doi: 10.1021/jacs.0c07992.","ama":"Yu M, Chandrasekhar N, Kormath Madam Raghupathy R, et al. A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices. Journal of the American Chemical Society. 2020;142(46):19570-19578. doi:10.1021/jacs.0c07992","apa":"Yu, M., Chandrasekhar, N., Kormath Madam Raghupathy, R., Ly, K. H., Zhang, H., Dmitrieva, E., Liang, C., Lu, X., Kühne, T., Mirhosseini, S. H., Weidinger, I. M., & Feng, X. (2020). A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices. Journal of the American Chemical Society, 142(46), 19570–19578. https://doi.org/10.1021/jacs.0c07992","mla":"Yu, Minghao, et al. “A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices.” Journal of the American Chemical Society, vol. 142, no. 46, American Chemical Society, 2020, pp. 19570–78, doi:10.1021/jacs.0c07992.","short":"M. Yu, N. Chandrasekhar, R. Kormath Madam Raghupathy, K.H. Ly, H. Zhang, E. Dmitrieva, C. Liang, X. Lu, T. Kühne, S.H. Mirhosseini, I.M. Weidinger, X. Feng, Journal of the American Chemical Society 142 (2020) 19570–19578.","bibtex":"@article{Yu_Chandrasekhar_Kormath Madam Raghupathy_Ly_Zhang_Dmitrieva_Liang_Lu_Kühne_Mirhosseini_et al._2020, title={A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices}, volume={142}, DOI={10.1021/jacs.0c07992}, number={46}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society}, author={Yu, Minghao and Chandrasekhar, Naisa and Kormath Madam Raghupathy, Ramya and Ly, Khoa Hoang and Zhang, Haozhe and Dmitrieva, Evgenia and Liang, Chaolun and Lu, Xihong and Kühne, Thomas and Mirhosseini, S. Hossein and et al.}, year={2020}, pages={19570–19578} }"},"year":"2020"},{"date_created":"2020-07-14T09:10:16Z","author":[{"last_name":"Ibaceta-Jaña","full_name":"Ibaceta-Jaña, Josefa","first_name":"Josefa"},{"last_name":"Muydinov","full_name":"Muydinov, Ruslan","first_name":"Ruslan"},{"first_name":"Pamela","last_name":"Rosado","full_name":"Rosado, Pamela"},{"orcid":"https://orcid.org/0000-0001-6179-1545","last_name":"Mirhosseini","id":"71051","full_name":"Mirhosseini, Hossein","first_name":"Hossein"},{"first_name":"Manjusha","last_name":"Chugh","id":"71511","full_name":"Chugh, Manjusha"},{"first_name":"Olga","last_name":"Nazarenko","full_name":"Nazarenko, Olga"},{"full_name":"Dirin, Dmitry N.","last_name":"Dirin","first_name":"Dmitry N."},{"full_name":"Heinrich, Dirk","last_name":"Heinrich","first_name":"Dirk"},{"first_name":"Markus R.","last_name":"Wagner","full_name":"Wagner, Markus R."},{"first_name":"Thomas","last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas"},{"last_name":"Szyszka","full_name":"Szyszka, Bernd","first_name":"Bernd"},{"first_name":"Maksym V.","full_name":"Kovalenko, Maksym V.","last_name":"Kovalenko"},{"first_name":"Axel","full_name":"Hoffmann, Axel","last_name":"Hoffmann"}],"volume":22,"publisher":"The Royal Society of Chemistry","date_updated":"2022-07-21T09:37:51Z","doi":"10.1039/C9CP06568G","title":"Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy","citation":{"chicago":"Ibaceta-Jaña, Josefa, Ruslan Muydinov, Pamela Rosado, Hossein Mirhosseini, Manjusha Chugh, Olga Nazarenko, Dmitry N. Dirin, et al. “Vibrational Dynamics in Lead Halide Hybrid Perovskites Investigated by Raman Spectroscopy.” Phys. Chem. Chem. Phys. 22 (2020): 5604–14. https://doi.org/10.1039/C9CP06568G.","ieee":"J. Ibaceta-Jaña et al., “Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy,” Phys. Chem. Chem. Phys., vol. 22, pp. 5604–5614, 2020, doi: 10.1039/C9CP06568G.","ama":"Ibaceta-Jaña J, Muydinov R, Rosado P, et al. Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy. Phys Chem Chem Phys. 2020;22:5604-5614. doi:10.1039/C9CP06568G","short":"J. Ibaceta-Jaña, R. Muydinov, P. Rosado, H. Mirhosseini, M. Chugh, O. Nazarenko, D.N. Dirin, D. Heinrich, M.R. Wagner, T. Kühne, B. Szyszka, M.V. Kovalenko, A. Hoffmann, Phys. Chem. Chem. Phys. 22 (2020) 5604–5614.","mla":"Ibaceta-Jaña, Josefa, et al. “Vibrational Dynamics in Lead Halide Hybrid Perovskites Investigated by Raman Spectroscopy.” Phys. Chem. Chem. Phys., vol. 22, The Royal Society of Chemistry, 2020, pp. 5604–14, doi:10.1039/C9CP06568G.","bibtex":"@article{Ibaceta-Jaña_Muydinov_Rosado_Mirhosseini_Chugh_Nazarenko_Dirin_Heinrich_Wagner_Kühne_et al._2020, title={Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy}, volume={22}, DOI={10.1039/C9CP06568G}, journal={Phys. Chem. Chem. Phys.}, publisher={The Royal Society of Chemistry}, author={Ibaceta-Jaña, Josefa and Muydinov, Ruslan and Rosado, Pamela and Mirhosseini, Hossein and Chugh, Manjusha and Nazarenko, Olga and Dirin, Dmitry N. and Heinrich, Dirk and Wagner, Markus R. and Kühne, Thomas and et al.}, year={2020}, pages={5604–5614} }","apa":"Ibaceta-Jaña, J., Muydinov, R., Rosado, P., Mirhosseini, H., Chugh, M., Nazarenko, O., Dirin, D. N., Heinrich, D., Wagner, M. R., Kühne, T., Szyszka, B., Kovalenko, M. V., & Hoffmann, A. (2020). Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy. Phys. Chem. Chem. Phys., 22, 5604–5614. https://doi.org/10.1039/C9CP06568G"},"page":"5604-5614","intvolume":" 22","year":"2020","user_id":"71051","department":[{"_id":"304"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"17374","language":[{"iso":"eng"}],"type":"journal_article","publication":"Phys. Chem. Chem. Phys.","status":"public","abstract":[{"lang":"eng","text":"Lead halide perovskite semiconductors providing record efficiencies of solar cells have usually mixed compositions doped in A- and X-sites to enhance the phase stability. The cubic form of formamidinium (FA) lead iodide reveals excellent opto-electronic properties but transforms at room temperature (RT) into a hexagonal structure which does not effectively absorb visible light. This metastable form and the mechanism of its stabilization by Cs+ and Br− incorporation are poorly characterized and insufficiently understood. We report here the vibrational properties of cubic FAPbI3 investigated by DFT calculations on phonon frequencies and intensities, and micro-Raman spectroscopy. The effects of Cs+ and Br− partial substitution are discussed. We support our results with the study of FAPbBr3 which expands the identification of vibrational modes to the previously unpublished low frequency region (<500 cm−1). Our results show that the incorporation of Cs+ and Br− leads to the coupling of the displacement of the A-site components and weakens the bonds between FA+ and the PbX6 octahedra. We suggest that the enhancement of α-FAPbI3 stability can be a product of the release of tensile stresses in the Pb–X bond, which is reflected in a red-shift of the low frequency region of the Raman spectrum (<200 cm−1)."}]},{"status":"public","abstract":[{"text":"The record conversion efficiency of thin-film solar cells based on Cu(In,Ga)Se2 (CIGS) absorbers has exceeded 23%. Such a high performance is currently only attainable by the incorporation of heavy alkali metals like Cs into the absorber through an alkali fluoride post-deposition treatment (PDT). As the effect of the incorporated heavy alkali metals is under discussion, we investigated the local composition and microstructure of high efficiency CIGS solar cells via various high-resolution techniques in a combinatory approach. An accumulation of Cs is clearly detected at the p-n junction along with variations in the local CIGS composition, showing the formation of a beneficial secondary phase with a laterally inhomogeneous distribution. Additionally, Cs accumulations were detected at grain boundaries with a random misorientation of the adjacent grains where a reduced Cu concentration and increased In and Se concentrations are detected. No accumulation was found at Σ3 twin boundaries as well as the grain interior. These experimental findings are in excellent agreement with complementary ab-initio calculations, demonstrating that the grain boundaries are passivated by the presence of Cs. Further, it is unlikely that Cs with its large ionic radius is incorporated into the CIGS grains where it would cause detrimental defects.","lang":"eng"}],"publication":"Nano Energy","type":"journal_article","language":[{"iso":"eng"}],"department":[{"_id":"304"}],"user_id":"71051","_id":"17376","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"page":"104622","intvolume":" 71","citation":{"ieee":"P. Schöppe et al., “Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells,” Nano Energy, vol. 71, p. 104622, 2020, doi: https://doi.org/10.1016/j.nanoen.2020.104622.","chicago":"Schöppe, Philipp, Sven Schönherr, Manjusha Chugh, Hossein Mirhosseini, Philip Jackson, Roland Wuerz, Maurizio Ritzer, et al. “Revealing the Origin of the Beneficial Effect of Cesium in Highly Efficient Cu(In,Ga)Se2 Solar Cells.” Nano Energy 71 (2020): 104622. https://doi.org/10.1016/j.nanoen.2020.104622.","ama":"Schöppe P, Schönherr S, Chugh M, et al. Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells. Nano Energy. 2020;71:104622. doi:https://doi.org/10.1016/j.nanoen.2020.104622","apa":"Schöppe, P., Schönherr, S., Chugh, M., Mirhosseini, H., Jackson, P., Wuerz, R., Ritzer, M., Johannes, A., Martínez-Criado, G., Wisniewski, W., Schwarz, T., T. Plass, C., Hafermann, M., Kühne, T., S. Schnohr, C., & Ronning, C. (2020). Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells. Nano Energy, 71, 104622. https://doi.org/10.1016/j.nanoen.2020.104622","bibtex":"@article{Schöppe_Schönherr_Chugh_Mirhosseini_Jackson_Wuerz_Ritzer_Johannes_Martínez-Criado_Wisniewski_et al._2020, title={Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells}, volume={71}, DOI={https://doi.org/10.1016/j.nanoen.2020.104622}, journal={Nano Energy}, author={Schöppe, Philipp and Schönherr, Sven and Chugh, Manjusha and Mirhosseini, Hossein and Jackson, Philip and Wuerz, Roland and Ritzer, Maurizio and Johannes, Andreas and Martínez-Criado, Gema and Wisniewski, Wolfgang and et al.}, year={2020}, pages={104622} }","mla":"Schöppe, Philipp, et al. “Revealing the Origin of the Beneficial Effect of Cesium in Highly Efficient Cu(In,Ga)Se2 Solar Cells.” Nano Energy, vol. 71, 2020, p. 104622, doi:https://doi.org/10.1016/j.nanoen.2020.104622.","short":"P. Schöppe, S. Schönherr, M. Chugh, H. Mirhosseini, P. Jackson, R. Wuerz, M. Ritzer, A. Johannes, G. Martínez-Criado, W. Wisniewski, T. Schwarz, C. T. Plass, M. Hafermann, T. Kühne, C. S. Schnohr, C. Ronning, Nano Energy 71 (2020) 104622."},"year":"2020","publication_identifier":{"issn":["2211-2855"]},"doi":"https://doi.org/10.1016/j.nanoen.2020.104622","title":"Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells","volume":71,"date_created":"2020-07-14T09:15:14Z","author":[{"last_name":"Schöppe","full_name":"Schöppe, Philipp","first_name":"Philipp"},{"first_name":"Sven","last_name":"Schönherr","full_name":"Schönherr, Sven"},{"id":"71511","full_name":"Chugh, Manjusha","last_name":"Chugh","first_name":"Manjusha"},{"full_name":"Mirhosseini, Hossein","id":"71051","last_name":"Mirhosseini","orcid":"https://orcid.org/0000-0001-6179-1545","first_name":"Hossein"},{"full_name":"Jackson, Philip","last_name":"Jackson","first_name":"Philip"},{"first_name":"Roland","last_name":"Wuerz","full_name":"Wuerz, Roland"},{"first_name":"Maurizio","last_name":"Ritzer","full_name":"Ritzer, Maurizio"},{"first_name":"Andreas","last_name":"Johannes","full_name":"Johannes, Andreas"},{"full_name":"Martínez-Criado, Gema","last_name":"Martínez-Criado","first_name":"Gema"},{"last_name":"Wisniewski","full_name":"Wisniewski, Wolfgang","first_name":"Wolfgang"},{"full_name":"Schwarz, Torsten","last_name":"Schwarz","first_name":"Torsten"},{"first_name":"Christian","last_name":"T. Plass","full_name":"T. Plass, Christian"},{"last_name":"Hafermann","full_name":"Hafermann, Martin","first_name":"Martin"},{"first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne"},{"first_name":"Claudia","full_name":"S. Schnohr, Claudia","last_name":"S. Schnohr"},{"last_name":"Ronning","full_name":"Ronning, Carsten","first_name":"Carsten"}],"date_updated":"2022-07-21T09:46:46Z"},{"_id":"33646","user_id":"71051","department":[{"_id":"613"}],"article_number":"148085","keyword":["Surfaces","Coatings and Films","Condensed Matter Physics","Surfaces and Interfaces","General Physics and Astronomy","General Chemistry"],"language":[{"iso":"eng"}],"type":"journal_article","publication":"Applied Surface Science","status":"public","publisher":"Elsevier BV","date_updated":"2022-10-10T08:13:14Z","date_created":"2022-10-10T08:12:36Z","author":[{"last_name":"Majumdar","full_name":"Majumdar, I.","first_name":"I."},{"last_name":"Sahoo","full_name":"Sahoo, S.K.","first_name":"S.K."},{"last_name":"Parvan","full_name":"Parvan, V.","first_name":"V."},{"full_name":"Mirhosseini, Hossein","id":"71051","orcid":"0000-0001-6179-1545","last_name":"Mirhosseini","first_name":"Hossein"},{"full_name":"Chacko, B.","last_name":"Chacko","first_name":"B."},{"first_name":"Y.","last_name":"Wang","full_name":"Wang, Y."},{"first_name":"D.","last_name":"Greiner","full_name":"Greiner, D."},{"last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas"},{"first_name":"R.","last_name":"Schlatmann","full_name":"Schlatmann, R."},{"full_name":"Lauermann, I.","last_name":"Lauermann","first_name":"I."}],"volume":538,"title":"Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study","doi":"10.1016/j.apsusc.2020.148085","publication_status":"published","publication_identifier":{"issn":["0169-4332"]},"year":"2020","citation":{"apa":"Majumdar, I., Sahoo, S. K., Parvan, V., Mirhosseini, H., Chacko, B., Wang, Y., Greiner, D., Kühne, T., Schlatmann, R., & Lauermann, I. (2020). Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study. Applied Surface Science, 538, Article 148085. https://doi.org/10.1016/j.apsusc.2020.148085","bibtex":"@article{Majumdar_Sahoo_Parvan_Mirhosseini_Chacko_Wang_Greiner_Kühne_Schlatmann_Lauermann_2020, title={Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study}, volume={538}, DOI={10.1016/j.apsusc.2020.148085}, number={148085}, journal={Applied Surface Science}, publisher={Elsevier BV}, author={Majumdar, I. and Sahoo, S.K. and Parvan, V. and Mirhosseini, Hossein and Chacko, B. and Wang, Y. and Greiner, D. and Kühne, Thomas and Schlatmann, R. and Lauermann, I.}, year={2020} }","mla":"Majumdar, I., et al. “Effects of KF and RbF Treatments on Cu(In,Ga)Se2-Based Solar Cells: A Combined Photoelectron Spectroscopy and DFT Study.” Applied Surface Science, vol. 538, 148085, Elsevier BV, 2020, doi:10.1016/j.apsusc.2020.148085.","short":"I. Majumdar, S.K. Sahoo, V. Parvan, H. Mirhosseini, B. Chacko, Y. Wang, D. Greiner, T. Kühne, R. Schlatmann, I. Lauermann, Applied Surface Science 538 (2020).","ama":"Majumdar I, Sahoo SK, Parvan V, et al. Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study. Applied Surface Science. 2020;538. doi:10.1016/j.apsusc.2020.148085","chicago":"Majumdar, I., S.K. Sahoo, V. Parvan, Hossein Mirhosseini, B. Chacko, Y. Wang, D. Greiner, Thomas Kühne, R. Schlatmann, and I. Lauermann. “Effects of KF and RbF Treatments on Cu(In,Ga)Se2-Based Solar Cells: A Combined Photoelectron Spectroscopy and DFT Study.” Applied Surface Science 538 (2020). https://doi.org/10.1016/j.apsusc.2020.148085.","ieee":"I. Majumdar et al., “Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study,” Applied Surface Science, vol. 538, Art. no. 148085, 2020, doi: 10.1016/j.apsusc.2020.148085."},"intvolume":" 538"},{"citation":{"ama":"Kodalle T, Kormath Madam Raghupathy R, Bertram T, et al. Properties of Co-Evaporated RbInSe2 Thin Films. physica status solidi (RRL)--Rapid Research Letters. 2019;13(3):1800564. doi:10.1002/pssr.201800564","chicago":"Kodalle, Tim, Ramya Kormath Madam Raghupathy, Tobias Bertram, Natalia Maticiuc, Hasan A Yetkin, René Gunder, Rutger Schlatmann, Thomas D Kühne, Christian A Kaufmann, and Hossein Mirhosseini. “Properties of Co-Evaporated RbInSe2 Thin Films.” Physica Status Solidi (RRL)--Rapid Research Letters 13, no. 3 (2019): 1800564. https://doi.org/10.1002/pssr.201800564.","ieee":"T. Kodalle et al., “Properties of Co-Evaporated RbInSe2 Thin Films,” physica status solidi (RRL)--Rapid Research Letters, vol. 13, no. 3, p. 1800564, 2019.","apa":"Kodalle, T., Kormath Madam Raghupathy, R., Bertram, T., Maticiuc, N., Yetkin, H. A., Gunder, R., … Mirhosseini, H. (2019). Properties of Co-Evaporated RbInSe2 Thin Films. Physica Status Solidi (RRL)--Rapid Research Letters, 13(3), 1800564. https://doi.org/10.1002/pssr.201800564","mla":"Kodalle, Tim, et al. “Properties of Co-Evaporated RbInSe2 Thin Films.” Physica Status Solidi (RRL)--Rapid Research Letters, vol. 13, no. 3, John Wiley & Sons, Ltd, 2019, p. 1800564, doi:10.1002/pssr.201800564.","bibtex":"@article{Kodalle_Kormath Madam Raghupathy_Bertram_Maticiuc_Yetkin_Gunder_Schlatmann_Kühne_Kaufmann_Mirhosseini_2019, title={Properties of Co-Evaporated RbInSe2 Thin Films}, volume={13}, DOI={10.1002/pssr.201800564}, number={3}, journal={physica status solidi (RRL)--Rapid Research Letters}, publisher={John Wiley & Sons, Ltd}, author={Kodalle, Tim and Kormath Madam Raghupathy, Ramya and Bertram, Tobias and Maticiuc, Natalia and Yetkin, Hasan A and Gunder, René and Schlatmann, Rutger and Kühne, Thomas D and Kaufmann, Christian A and Mirhosseini, Hossein}, year={2019}, pages={1800564} }","short":"T. Kodalle, R. Kormath Madam Raghupathy, T. Bertram, N. Maticiuc, H.A. Yetkin, R. Gunder, R. Schlatmann, T.D. Kühne, C.A. Kaufmann, H. Mirhosseini, Physica Status Solidi (RRL)--Rapid Research Letters 13 (2019) 1800564."},"intvolume":" 13","page":"1800564","year":"2019","issue":"3","publication_status":"published","doi":"10.1002/pssr.201800564","title":"Properties of Co-Evaporated RbInSe2 Thin Films","author":[{"last_name":"Kodalle","full_name":"Kodalle, Tim","first_name":"Tim"},{"orcid":"https://orcid.org/0000-0003-4667-9744","last_name":"Kormath Madam Raghupathy","id":"71692","full_name":"Kormath Madam Raghupathy, Ramya","first_name":"Ramya"},{"first_name":"Tobias","last_name":"Bertram","full_name":"Bertram, Tobias"},{"full_name":"Maticiuc, Natalia","last_name":"Maticiuc","first_name":"Natalia"},{"full_name":"Yetkin, Hasan A","last_name":"Yetkin","first_name":"Hasan A"},{"first_name":"René","last_name":"Gunder","full_name":"Gunder, René"},{"full_name":"Schlatmann, Rutger","last_name":"Schlatmann","first_name":"Rutger"},{"full_name":"Kühne, Thomas D","last_name":"Kühne","first_name":"Thomas D"},{"first_name":"Christian A","last_name":"Kaufmann","full_name":"Kaufmann, Christian A"},{"first_name":"Hossein","orcid":"https://orcid.org/0000-0001-6179-1545","last_name":"Mirhosseini","id":"71051","full_name":"Mirhosseini, Hossein"}],"date_created":"2019-09-13T12:53:03Z","volume":13,"date_updated":"2022-01-06T06:51:31Z","publisher":"John Wiley & Sons, Ltd","status":"public","type":"journal_article","publication":"physica status solidi (RRL)--Rapid Research Letters","language":[{"iso":"eng"}],"user_id":"71692","department":[{"_id":"304"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13211"},{"_id":"15723","user_id":"71051","language":[{"iso":"eng"}],"type":"journal_article","publication":"The Journal of Physical Chemistry C","abstract":[{"text":"RbInSe2 is attracting growing interest as a secondary semiconductor compound in Cu(In,Ga)Se2-based solar cells by virtue of the recent investigations on absorber post-deposition treatments with alkali metal salts that have resulted in significant efficiency improvements. However, the detection of the RbInSe2 phase on the surface of chalcopyrite absorbers is very challenging due to its nanometric thickness and the limited information available about its fundamental properties. In this context, this work expounds a detailed analysis of the vibrational properties of RbInSe2 that combines first-principle calculations with multiwavelength Raman scattering spectroscopy and provides a methodology for the detection and identification of very thin layers of this material employing solely optical measurements. As a result, here, we present the classification of the different vibrational modes together with the fingerprint Raman spectra of RbInSe2 thin films measured under five different excitations (close to and far from resonance). The employment of a 442 nm excitation wavelength is found to be the most adequate strategy for the detection and characterization of the RbInSe2 phase in view of its resonance with the band gap of the material and its low penetration depth. Additionally, the purity of the deposited thin films as well as the possible influence of the subjacent layers on the Raman spectra of the compound are also investigated by analyzing the presence of secondary phases and by measuring RbInSe2 thin films deposited onto Mo-coated soda-lime glass, respectively. These results set the basis for the future evaluation of the suitability of Raman spectroscopy as a fast and nondestructive characterization technique for the reliable identification and characterization of the nanometric layers of RbInSe2 in Cu(In,Ga)Se2-based solar cells.","lang":"eng"}],"status":"public","date_updated":"2022-07-21T09:39:59Z","date_created":"2020-01-30T13:06:31Z","author":[{"last_name":"Guc","full_name":"Guc, Maxim","first_name":"Maxim"},{"last_name":"Kodalle","full_name":"Kodalle, Tim","first_name":"Tim"},{"last_name":"Kormath Madam Raghupathy","full_name":"Kormath Madam Raghupathy, Ramya","first_name":"Ramya"},{"id":"71051","full_name":"Mirhosseini, Hossein","orcid":"https://orcid.org/0000-0001-6179-1545","last_name":"Mirhosseini","first_name":"Hossein"},{"last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079","first_name":"Thomas"},{"full_name":"Becerril-Romero, Ignacio","last_name":"Becerril-Romero","first_name":"Ignacio"},{"full_name":"Pérez-Rodríguez, Alejandro","last_name":"Pérez-Rodríguez","first_name":"Alejandro"},{"first_name":"Christian A.","full_name":"Kaufmann, Christian A.","last_name":"Kaufmann"},{"first_name":"Victor","full_name":"Izquierdo-Roca, Victor","last_name":"Izquierdo-Roca"}],"title":"Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations","doi":"10.1021/acs.jpcc.9b08781","publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]},"year":"2019","citation":{"ama":"Guc M, Kodalle T, Kormath Madam Raghupathy R, et al. Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. The Journal of Physical Chemistry C. Published online 2019:1285-1291. doi:10.1021/acs.jpcc.9b08781","chicago":"Guc, Maxim, Tim Kodalle, Ramya Kormath Madam Raghupathy, Hossein Mirhosseini, Thomas Kühne, Ignacio Becerril-Romero, Alejandro Pérez-Rodríguez, Christian A. Kaufmann, and Victor Izquierdo-Roca. “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations.” The Journal of Physical Chemistry C, 2019, 1285–91. https://doi.org/10.1021/acs.jpcc.9b08781.","ieee":"M. Guc et al., “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations,” The Journal of Physical Chemistry C, pp. 1285–1291, 2019, doi: 10.1021/acs.jpcc.9b08781.","short":"M. Guc, T. Kodalle, R. Kormath Madam Raghupathy, H. Mirhosseini, T. Kühne, I. Becerril-Romero, A. Pérez-Rodríguez, C.A. Kaufmann, V. Izquierdo-Roca, The Journal of Physical Chemistry C (2019) 1285–1291.","mla":"Guc, Maxim, et al. “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations.” The Journal of Physical Chemistry C, 2019, pp. 1285–91, doi:10.1021/acs.jpcc.9b08781.","bibtex":"@article{Guc_Kodalle_Kormath Madam Raghupathy_Mirhosseini_Kühne_Becerril-Romero_Pérez-Rodríguez_Kaufmann_Izquierdo-Roca_2019, title={Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations}, DOI={10.1021/acs.jpcc.9b08781}, journal={The Journal of Physical Chemistry C}, author={Guc, Maxim and Kodalle, Tim and Kormath Madam Raghupathy, Ramya and Mirhosseini, Hossein and Kühne, Thomas and Becerril-Romero, Ignacio and Pérez-Rodríguez, Alejandro and Kaufmann, Christian A. and Izquierdo-Roca, Victor}, year={2019}, pages={1285–1291} }","apa":"Guc, M., Kodalle, T., Kormath Madam Raghupathy, R., Mirhosseini, H., Kühne, T., Becerril-Romero, I., Pérez-Rodríguez, A., Kaufmann, C. A., & Izquierdo-Roca, V. (2019). Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. The Journal of Physical Chemistry C, 1285–1291. https://doi.org/10.1021/acs.jpcc.9b08781"},"page":"1285-1291"},{"doi":"10.1021/acsami.9b02158","author":[{"full_name":" Chugh, Manjusha","last_name":" Chugh","first_name":"Manjusha"},{"full_name":"Kühne, Thomas D.","last_name":"Kühne","first_name":" Thomas D."},{"first_name":"Hossein","orcid":"https://orcid.org/0000-0001-6179-1545","last_name":"Mirhosseini","full_name":"Mirhosseini, Hossein","id":"71051"}],"volume":11,"date_updated":"2022-07-21T09:45:19Z","citation":{"mla":"Chugh, Manjusha, et al. “Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries.” ACS Applied Materials & Interfaces, vol. 11, no. 16, American Chemical Society, 2019, p. 14821−14829, doi:10.1021/acsami.9b02158.","bibtex":"@article{ Chugh_Kühne_Mirhosseini_2019, title={Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries}, volume={11}, DOI={10.1021/acsami.9b02158}, number={16}, journal={ACS Applied Materials & Interfaces}, publisher={American Chemical Society}, author={ Chugh, Manjusha and Kühne, Thomas D. and Mirhosseini, Hossein}, year={2019}, pages={14821−14829} }","short":"M. Chugh, Thomas D. Kühne, H. Mirhosseini, ACS Applied Materials & Interfaces 11 (2019) 14821−14829.","apa":"Chugh, M., Kühne, Thomas D., & Mirhosseini, H. (2019). Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries. ACS Applied Materials & Interfaces, 11(16), 14821−14829. https://doi.org/10.1021/acsami.9b02158","chicago":"Chugh, Manjusha, Thomas D. Kühne, and Hossein Mirhosseini. “Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries.” ACS Applied Materials & Interfaces 11, no. 16 (2019): 14821−14829. https://doi.org/10.1021/acsami.9b02158.","ieee":"M. Chugh, Thomas D. Kühne, and H. Mirhosseini, “Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries,” ACS Applied Materials & Interfaces, vol. 11, no. 16, p. 14821−14829, 2019, doi: 10.1021/acsami.9b02158.","ama":"Chugh M, Kühne Thomas D., Mirhosseini H. Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries. ACS Applied Materials & Interfaces. 2019;11(16):14821−14829. doi:10.1021/acsami.9b02158"},"page":"14821−14829","intvolume":" 11","publication_status":"published","article_type":"original","user_id":"71051","department":[{"_id":"304"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13230","status":"public","type":"journal_article","title":"Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries","date_created":"2019-09-16T10:18:18Z","publisher":"American Chemical Society","year":"2019","issue":"16","language":[{"iso":"eng"}],"abstract":[{"lang":"eng","text":"The behavior of alkali atom point defects in polycrystalline CuInSe2 is studied. In this work, three grain boundary models, one coherent twin boundary and two twin boundaries with dislocation cores, are considered. Total energy calculations show that all alkali metals tend to segregate at the grain boundaries. In addition, the segregation of alkali atoms is more pronounced at the grain boundaries with the dislocation cores. The diffusion of alkali metals along and near grain boundaries is studied as well. The results show that the diffusion of alkali atoms in the grain boundary models is faster than within the bulk. In addition, the ion exchange between Na and Rb atoms at the grain boundaries leads to the Rb enrichment at the grain boundaries and the increase of the Na concentration in the bulk. While the effects of Na and Rb point defects on the electronic structure of the grain boundary with the anion-core dislocation are similar, Rb atoms passivate the grain boundary with the cation-core dislocation more effectively than Na. This can explain the further improvement of the solar cell performance after the RbF-postdeposition treatment."}],"publication":"ACS Applied Materials & Interfaces"}]