[{"volume":34,"date_created":"2022-10-11T08:21:08Z","author":[{"last_name":"Raghuwanshi","full_name":"Raghuwanshi, Mohit","first_name":"Mohit"},{"first_name":"Manjusha","full_name":"Chugh, Manjusha","id":"71511","last_name":"Chugh"},{"first_name":"Giovanna","last_name":"Sozzi","full_name":"Sozzi, Giovanna"},{"last_name":"Kanevce","full_name":"Kanevce, Ana","first_name":"Ana"},{"last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas"},{"first_name":"Hossein","orcid":"0000-0001-6179-1545","last_name":"Mirhosseini","full_name":"Mirhosseini, Hossein","id":"71051"},{"full_name":"Wuerz, Roland","last_name":"Wuerz","first_name":"Roland"},{"first_name":"Oana","last_name":"Cojocaru‐Mirédin","full_name":"Cojocaru‐Mirédin, Oana"}],"publisher":"Wiley","date_updated":"2022-10-11T08:21:29Z","doi":"10.1002/adma.202203954","title":"Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            <sub>2</sub>            Thin‐Film Solar Cells","issue":"37","publication_identifier":{"issn":["0935-9648","1521-4095"]},"publication_status":"published","intvolume":"        34","citation":{"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            <sub>2</sub>            Thin‐Film Solar Cells}, volume={34}, DOI={<a href=\"https://doi.org/10.1002/adma.202203954\">10.1002/adma.202203954</a>}, 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} }","mla":"Raghuwanshi, Mohit, et al. “Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            <sub>2</sub>            Thin‐Film Solar Cells.” <i>Advanced Materials</i>, vol. 34, no. 37, 2203954, Wiley, 2022, doi:<a href=\"https://doi.org/10.1002/adma.202203954\">10.1002/adma.202203954</a>.","short":"M. Raghuwanshi, M. Chugh, G. Sozzi, A. Kanevce, T. Kühne, H. Mirhosseini, R. Wuerz, O. Cojocaru‐Mirédin, Advanced Materials 34 (2022).","apa":"Raghuwanshi, M., Chugh, M., Sozzi, G., Kanevce, A., Kühne, T., Mirhosseini, H., Wuerz, R., &#38; Cojocaru‐Mirédin, O. (2022). Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            <sub>2</sub>            Thin‐Film Solar Cells. <i>Advanced Materials</i>, <i>34</i>(37), Article 2203954. <a href=\"https://doi.org/10.1002/adma.202203954\">https://doi.org/10.1002/adma.202203954</a>","ama":"Raghuwanshi M, Chugh M, Sozzi G, et al. Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            <sub>2</sub>            Thin‐Film Solar Cells. <i>Advanced Materials</i>. 2022;34(37). doi:<a href=\"https://doi.org/10.1002/adma.202203954\">10.1002/adma.202203954</a>","ieee":"M. Raghuwanshi <i>et al.</i>, “Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            <sub>2</sub>            Thin‐Film Solar Cells,” <i>Advanced Materials</i>, vol. 34, no. 37, Art. no. 2203954, 2022, doi: <a href=\"https://doi.org/10.1002/adma.202203954\">10.1002/adma.202203954</a>.","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            <sub>2</sub>            Thin‐Film Solar Cells.” <i>Advanced Materials</i> 34, no. 37 (2022). <a href=\"https://doi.org/10.1002/adma.202203954\">https://doi.org/10.1002/adma.202203954</a>."},"year":"2022","department":[{"_id":"613"}],"user_id":"71051","_id":"33689","language":[{"iso":"eng"}],"keyword":["Mechanical Engineering","Mechanics of Materials","General Materials Science"],"article_number":"2203954","publication":"Advanced Materials","type":"journal_article","status":"public"},{"publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","issue":"38","year":"2022","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?” <i>The Journal of Physical Chemistry C</i> 126, no. 38 (2022): 16215–26. <a href=\"https://doi.org/10.1021/acs.jpcc.2c02984\">https://doi.org/10.1021/acs.jpcc.2c02984</a>.","ieee":"J. Ibaceta-Jaña <i>et al.</i>, “Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?,” <i>The Journal of Physical Chemistry C</i>, vol. 126, no. 38, pp. 16215–16226, 2022, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.2c02984\">10.1021/acs.jpcc.2c02984</a>.","ama":"Ibaceta-Jaña J, Chugh M, Novikov AS, et al. Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds? <i>The Journal of Physical Chemistry C</i>. 2022;126(38):16215-16226. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.2c02984\">10.1021/acs.jpcc.2c02984</a>","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={<a href=\"https://doi.org/10.1021/acs.jpcc.2c02984\">10.1021/acs.jpcc.2c02984</a>}, 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?” <i>The Journal of Physical Chemistry C</i>, vol. 126, no. 38, American Chemical Society (ACS), 2022, pp. 16215–26, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.2c02984\">10.1021/acs.jpcc.2c02984</a>.","apa":"Ibaceta-Jaña, J., Chugh, M., Novikov, A. S., Mirhosseini, H., Kühne, T., Szyszka, B., Wagner, M. R., &#38; Muydinov, R. (2022). Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds? <i>The Journal of Physical Chemistry C</i>, <i>126</i>(38), 16215–16226. <a href=\"https://doi.org/10.1021/acs.jpcc.2c02984\">https://doi.org/10.1021/acs.jpcc.2c02984</a>"},"publisher":"American Chemical Society (ACS)","date_updated":"2022-10-11T08:22:03Z","volume":126,"author":[{"first_name":"Josefa","last_name":"Ibaceta-Jaña","full_name":"Ibaceta-Jaña, Josefa"},{"last_name":"Chugh","full_name":"Chugh, Manjusha","id":"71511","first_name":"Manjusha"},{"full_name":"Novikov, Alexander S.","last_name":"Novikov","first_name":"Alexander S."},{"first_name":"Hossein","orcid":"0000-0001-6179-1545","last_name":"Mirhosseini","id":"71051","full_name":"Mirhosseini, Hossein"},{"first_name":"Thomas","id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne"},{"first_name":"Bernd","last_name":"Szyszka","full_name":"Szyszka, Bernd"},{"full_name":"Wagner, Markus R.","last_name":"Wagner","first_name":"Markus R."},{"last_name":"Muydinov","full_name":"Muydinov, Ruslan","first_name":"Ruslan"}],"date_created":"2022-10-11T08:21:47Z","title":"Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?","doi":"10.1021/acs.jpcc.2c02984","publication":"The Journal of Physical Chemistry C","type":"journal_article","status":"public","_id":"33690","department":[{"_id":"613"}],"user_id":"71051","keyword":["Surfaces","Coatings and Films","Physical and Theoretical Chemistry","General Energy","Electronic","Optical and Magnetic Materials"],"language":[{"iso":"eng"}]},{"language":[{"iso":"eng"}],"article_number":"085502","keyword":["Metals and Alloys","Polymers and Plastics","Surfaces","Coatings and Films","Biomaterials","Electronic","Optical and Magnetic Materials"],"user_id":"71051","department":[{"_id":"613"}],"_id":"33655","status":"public","abstract":[{"text":"<jats:title>Abstract</jats:title>\r\n               <jats:p>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<jats:inline-formula>\r\n                     <jats:tex-math>\r\n<?CDATA ${}_{6}^{-}$?>\r\n</jats:tex-math>\r\n                     <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" overflow=\"scroll\">\r\n                        <mml:msubsup>\r\n                           <mml:mrow />\r\n                           <mml:mrow>\r\n                              <mml:mn>6</mml:mn>\r\n                           </mml:mrow>\r\n                           <mml:mrow>\r\n                              <mml:mo>−</mml:mo>\r\n                           </mml:mrow>\r\n                        </mml:msubsup>\r\n                     </mml:math>\r\n                     <jats:inline-graphic xmlns:xlink=\"http://www.w3.org/1999/xlink\" xlink:href=\"mrxac1965ieqn1.gif\" xlink:type=\"simple\" />\r\n                  </jats:inline-formula>), perchlorate (ClO<jats:inline-formula>\r\n                     <jats:tex-math>\r\n<?CDATA ${}_{4}^{-}$?>\r\n</jats:tex-math>\r\n                     <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" overflow=\"scroll\">\r\n                        <mml:msubsup>\r\n                           <mml:mrow />\r\n                           <mml:mrow>\r\n                              <mml:mn>4</mml:mn>\r\n                           </mml:mrow>\r\n                           <mml:mrow>\r\n                              <mml:mo>−</mml:mo>\r\n                           </mml:mrow>\r\n                        </mml:msubsup>\r\n                     </mml:math>\r\n                     <jats:inline-graphic xmlns:xlink=\"http://www.w3.org/1999/xlink\" xlink:href=\"mrxac1965ieqn2.gif\" xlink:type=\"simple\" />\r\n                  </jats:inline-formula>), bis(fluorosulfonyl)imide (FSI<jats:sup>−</jats:sup>), and bis(trifluoromethanesulfonyl)imide (TFSI<jats:sup>−</jats:sup>), 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<jats:inline-formula>\r\n                     <jats:tex-math>\r\n<?CDATA ${}_{6}^{-}$?>\r\n</jats:tex-math>\r\n                     <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" overflow=\"scroll\">\r\n                        <mml:msubsup>\r\n                           <mml:mrow />\r\n                           <mml:mrow>\r\n                              <mml:mn>6</mml:mn>\r\n                           </mml:mrow>\r\n                           <mml:mrow>\r\n                              <mml:mo>−</mml:mo>\r\n                           </mml:mrow>\r\n                        </mml:msubsup>\r\n                     </mml:math>\r\n                     <jats:inline-graphic xmlns:xlink=\"http://www.w3.org/1999/xlink\" xlink:href=\"mrxac1965ieqn3.gif\" xlink:type=\"simple\" />\r\n                  </jats:inline-formula> are the most stable ones. These PF<jats:inline-formula>\r\n                     <jats:tex-math>\r\n<?CDATA ${}_{6}^{-}$?>\r\n</jats:tex-math>\r\n                     <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\" overflow=\"scroll\">\r\n                        <mml:msubsup>\r\n                           <mml:mrow />\r\n                           <mml:mrow>\r\n                              <mml:mn>6</mml:mn>\r\n                           </mml:mrow>\r\n                           <mml:mrow>\r\n                              <mml:mo>−</mml:mo>\r\n                           </mml:mrow>\r\n                        </mml:msubsup>\r\n                     </mml:math>\r\n                     <jats:inline-graphic xmlns:xlink=\"http://www.w3.org/1999/xlink\" xlink:href=\"mrxac1965ieqn4.gif\" xlink:type=\"simple\" />\r\n                  </jats:inline-formula> 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.</jats:p>","lang":"eng"}],"type":"journal_article","publication":"Materials Research Express","doi":"10.1088/2053-1591/ac1965","title":"A combinatorial study of electrochemical anion intercalation into graphite","date_created":"2022-10-10T08:22:50Z","author":[{"first_name":"Manjusha","full_name":"Chugh, Manjusha","id":"71511","last_name":"Chugh"},{"full_name":"Jain, Mitisha","last_name":"Jain","first_name":"Mitisha"},{"first_name":"Gang","last_name":"Wang","full_name":"Wang, Gang"},{"full_name":"Nia, Ali Shaygan","last_name":"Nia","first_name":"Ali Shaygan"},{"last_name":"Mirhosseini","orcid":"0000-0001-6179-1545","full_name":"Mirhosseini, Hossein","id":"71051","first_name":"Hossein"},{"first_name":"Thomas","last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas"}],"volume":8,"publisher":"IOP Publishing","date_updated":"2022-10-10T08:23:07Z","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={<a href=\"https://doi.org/10.1088/2053-1591/ac1965\">10.1088/2053-1591/ac1965</a>}, 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.” <i>Materials Research Express</i>, vol. 8, no. 8, 085502, IOP Publishing, 2021, doi:<a href=\"https://doi.org/10.1088/2053-1591/ac1965\">10.1088/2053-1591/ac1965</a>.","apa":"Chugh, M., Jain, M., Wang, G., Nia, A. S., Mirhosseini, H., &#38; Kühne, T. (2021). A combinatorial study of electrochemical anion intercalation into graphite. <i>Materials Research Express</i>, <i>8</i>(8), Article 085502. <a href=\"https://doi.org/10.1088/2053-1591/ac1965\">https://doi.org/10.1088/2053-1591/ac1965</a>","chicago":"Chugh, Manjusha, Mitisha Jain, Gang Wang, Ali Shaygan Nia, Hossein Mirhosseini, and Thomas Kühne. “A Combinatorial Study of Electrochemical Anion Intercalation into Graphite.” <i>Materials Research Express</i> 8, no. 8 (2021). <a href=\"https://doi.org/10.1088/2053-1591/ac1965\">https://doi.org/10.1088/2053-1591/ac1965</a>.","ieee":"M. Chugh, M. Jain, G. Wang, A. S. Nia, H. Mirhosseini, and T. Kühne, “A combinatorial study of electrochemical anion intercalation into graphite,” <i>Materials Research Express</i>, vol. 8, no. 8, Art. no. 085502, 2021, doi: <a href=\"https://doi.org/10.1088/2053-1591/ac1965\">10.1088/2053-1591/ac1965</a>.","ama":"Chugh M, Jain M, Wang G, Nia AS, Mirhosseini H, Kühne T. A combinatorial study of electrochemical anion intercalation into graphite. <i>Materials Research Express</i>. 2021;8(8). doi:<a href=\"https://doi.org/10.1088/2053-1591/ac1965\">10.1088/2053-1591/ac1965</a>"},"intvolume":"         8","year":"2021","issue":"8","publication_status":"published","publication_identifier":{"issn":["2053-1591"]}},{"citation":{"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. <i>Phys Chem Chem Phys</i>. 2020;22:26682-26701. doi:<a href=\"https://doi.org/10.1039/D0CP04712K\">10.1039/D0CP04712K</a>","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.” <i>Phys. Chem. Chem. Phys.</i> 22 (2020): 26682–701. <a href=\"https://doi.org/10.1039/D0CP04712K\">https://doi.org/10.1039/D0CP04712K</a>.","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,” <i>Phys. Chem. Chem. Phys.</i>, vol. 22, pp. 26682–26701, 2020, doi: <a href=\"https://doi.org/10.1039/D0CP04712K\">10.1039/D0CP04712K</a>.","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={<a href=\"https://doi.org/10.1039/D0CP04712K\">10.1039/D0CP04712K</a>}, 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.” <i>Phys. Chem. Chem. Phys.</i>, vol. 22, The Royal Society of Chemistry, 2020, pp. 26682–701, doi:<a href=\"https://doi.org/10.1039/D0CP04712K\">10.1039/D0CP04712K</a>.","apa":"Mirhosseini, S. H., Kormath Madam Raghupathy, R., Sahoo, S. K., Wiebeler, H., Chugh, M., &#38; Kühne, T. (2020). In silico investigation of Cu(In,Ga)Se2-based solar cells. <i>Phys. Chem. Chem. Phys.</i>, <i>22</i>, 26682–26701. <a href=\"https://doi.org/10.1039/D0CP04712K\">https://doi.org/10.1039/D0CP04712K</a>"},"page":"26682-26701","intvolume":"        22","year":"2020","doi":"10.1039/D0CP04712K","title":"In silico investigation of Cu(In,Ga)Se2-based solar cells","author":[{"last_name":"Mirhosseini","orcid":"0000-0001-6179-1545","id":"71051","full_name":"Mirhosseini, S. Hossein","first_name":"S. Hossein"},{"orcid":"https://orcid.org/0000-0003-4667-9744","last_name":"Kormath Madam Raghupathy","id":"71692","full_name":"Kormath Madam Raghupathy, Ramya","first_name":"Ramya"},{"last_name":"Sahoo","full_name":"Sahoo, Sudhir K.","first_name":"Sudhir K."},{"last_name":"Wiebeler","full_name":"Wiebeler, Hendrik","first_name":"Hendrik"},{"first_name":"Manjusha","last_name":"Chugh","full_name":"Chugh, Manjusha","id":"71511"},{"full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne","first_name":"Thomas"}],"date_created":"2021-01-29T15:21:45Z","volume":22,"publisher":"The Royal Society of Chemistry","date_updated":"2022-07-21T09:34:02Z","status":"public","abstract":[{"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.","lang":"eng"}],"type":"journal_article","publication":"Phys. Chem. Chem. Phys.","language":[{"iso":"eng"}],"user_id":"71051","department":[{"_id":"304"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"21112"},{"_id":"17374","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"304"}],"user_id":"71051","language":[{"iso":"eng"}],"publication":"Phys. Chem. Chem. Phys.","type":"journal_article","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","publisher":"The Royal Society of Chemistry","date_updated":"2022-07-21T09:37:51Z","volume":22,"author":[{"last_name":"Ibaceta-Jaña","full_name":"Ibaceta-Jaña, Josefa","first_name":"Josefa"},{"first_name":"Ruslan","last_name":"Muydinov","full_name":"Muydinov, Ruslan"},{"first_name":"Pamela","last_name":"Rosado","full_name":"Rosado, Pamela"},{"first_name":"Hossein","last_name":"Mirhosseini","orcid":"https://orcid.org/0000-0001-6179-1545","id":"71051","full_name":"Mirhosseini, Hossein"},{"full_name":"Chugh, Manjusha","id":"71511","last_name":"Chugh","first_name":"Manjusha"},{"full_name":"Nazarenko, Olga","last_name":"Nazarenko","first_name":"Olga"},{"first_name":"Dmitry N.","full_name":"Dirin, Dmitry N.","last_name":"Dirin"},{"first_name":"Dirk","last_name":"Heinrich","full_name":"Heinrich, Dirk"},{"first_name":"Markus R.","full_name":"Wagner, Markus R.","last_name":"Wagner"},{"id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas"},{"first_name":"Bernd","last_name":"Szyszka","full_name":"Szyszka, Bernd"},{"first_name":"Maksym V.","last_name":"Kovalenko","full_name":"Kovalenko, Maksym V."},{"full_name":"Hoffmann, Axel","last_name":"Hoffmann","first_name":"Axel"}],"date_created":"2020-07-14T09:10:16Z","title":"Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy","doi":"10.1039/C9CP06568G","year":"2020","page":"5604-5614","intvolume":"        22","citation":{"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., &#38; Hoffmann, A. (2020). Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy. <i>Phys. Chem. Chem. Phys.</i>, <i>22</i>, 5604–5614. <a href=\"https://doi.org/10.1039/C9CP06568G\">https://doi.org/10.1039/C9CP06568G</a>","mla":"Ibaceta-Jaña, Josefa, et al. “Vibrational Dynamics in Lead Halide Hybrid Perovskites Investigated by Raman Spectroscopy.” <i>Phys. Chem. Chem. Phys.</i>, vol. 22, The Royal Society of Chemistry, 2020, pp. 5604–14, doi:<a href=\"https://doi.org/10.1039/C9CP06568G\">10.1039/C9CP06568G</a>.","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={<a href=\"https://doi.org/10.1039/C9CP06568G\">10.1039/C9CP06568G</a>}, 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} }","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.","ama":"Ibaceta-Jaña J, Muydinov R, Rosado P, et al. Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy. <i>Phys Chem Chem Phys</i>. 2020;22:5604-5614. doi:<a href=\"https://doi.org/10.1039/C9CP06568G\">10.1039/C9CP06568G</a>","ieee":"J. Ibaceta-Jaña <i>et al.</i>, “Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy,” <i>Phys. Chem. Chem. Phys.</i>, vol. 22, pp. 5604–5614, 2020, doi: <a href=\"https://doi.org/10.1039/C9CP06568G\">10.1039/C9CP06568G</a>.","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.” <i>Phys. Chem. Chem. Phys.</i> 22 (2020): 5604–14. <a href=\"https://doi.org/10.1039/C9CP06568G\">https://doi.org/10.1039/C9CP06568G</a>."}},{"volume":71,"date_created":"2020-07-14T09:15:14Z","author":[{"first_name":"Philipp","last_name":"Schöppe","full_name":"Schöppe, Philipp"},{"first_name":"Sven","full_name":"Schönherr, Sven","last_name":"Schönherr"},{"first_name":"Manjusha","id":"71511","full_name":"Chugh, Manjusha","last_name":"Chugh"},{"id":"71051","full_name":"Mirhosseini, Hossein","last_name":"Mirhosseini","orcid":"https://orcid.org/0000-0001-6179-1545","first_name":"Hossein"},{"last_name":"Jackson","full_name":"Jackson, Philip","first_name":"Philip"},{"first_name":"Roland","last_name":"Wuerz","full_name":"Wuerz, Roland"},{"first_name":"Maurizio","full_name":"Ritzer, Maurizio","last_name":"Ritzer"},{"full_name":"Johannes, Andreas","last_name":"Johannes","first_name":"Andreas"},{"first_name":"Gema","last_name":"Martínez-Criado","full_name":"Martínez-Criado, Gema"},{"last_name":"Wisniewski","full_name":"Wisniewski, Wolfgang","first_name":"Wolfgang"},{"full_name":"Schwarz, Torsten","last_name":"Schwarz","first_name":"Torsten"},{"full_name":"T. Plass, Christian","last_name":"T. Plass","first_name":"Christian"},{"last_name":"Hafermann","full_name":"Hafermann, Martin","first_name":"Martin"},{"id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas"},{"first_name":"Claudia","last_name":"S. Schnohr","full_name":"S. Schnohr, Claudia"},{"first_name":"Carsten","last_name":"Ronning","full_name":"Ronning, Carsten"}],"date_updated":"2022-07-21T09:46:46Z","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","publication_identifier":{"issn":["2211-2855"]},"page":"104622","intvolume":"        71","citation":{"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., &#38; Ronning, C. (2020). Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells. <i>Nano Energy</i>, <i>71</i>, 104622. <a href=\"https://doi.org/10.1016/j.nanoen.2020.104622\">https://doi.org/10.1016/j.nanoen.2020.104622</a>","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={<a href=\"https://doi.org/10.1016/j.nanoen.2020.104622\">https://doi.org/10.1016/j.nanoen.2020.104622</a>}, 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.” <i>Nano Energy</i>, vol. 71, 2020, p. 104622, doi:<a href=\"https://doi.org/10.1016/j.nanoen.2020.104622\">https://doi.org/10.1016/j.nanoen.2020.104622</a>.","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.","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. <i>Nano Energy</i>. 2020;71:104622. doi:<a href=\"https://doi.org/10.1016/j.nanoen.2020.104622\">https://doi.org/10.1016/j.nanoen.2020.104622</a>","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.” <i>Nano Energy</i> 71 (2020): 104622. <a href=\"https://doi.org/10.1016/j.nanoen.2020.104622\">https://doi.org/10.1016/j.nanoen.2020.104622</a>.","ieee":"P. Schöppe <i>et al.</i>, “Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells,” <i>Nano Energy</i>, vol. 71, p. 104622, 2020, doi: <a href=\"https://doi.org/10.1016/j.nanoen.2020.104622\">https://doi.org/10.1016/j.nanoen.2020.104622</a>."},"year":"2020","department":[{"_id":"304"}],"user_id":"71051","_id":"17376","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"language":[{"iso":"eng"}],"publication":"Nano Energy","type":"journal_article","status":"public","abstract":[{"lang":"eng","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."}]}]