[{"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","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","year":"2021","intvolume":"        33","page":"2008752","citation":{"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., &#38; Feng, X. (2021). Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions. <i>Advanced Materials</i>, <i>33</i>(20), 2008752. <a href=\"https://doi.org/10.1002/adma.202008752\">https://doi.org/10.1002/adma.202008752</a>","mla":"Wang, Xia, et al. “Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions.” <i>Advanced Materials</i>, vol. 33, no. 20, 2021, p. 2008752, doi:<a href=\"https://doi.org/10.1002/adma.202008752\">https://doi.org/10.1002/adma.202008752</a>.","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={<a href=\"https://doi.org/10.1002/adma.202008752\">https://doi.org/10.1002/adma.202008752</a>}, 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.","ieee":"X. Wang <i>et al.</i>, “Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions,” <i>Advanced Materials</i>, vol. 33, no. 20, p. 2008752, 2021, doi: <a href=\"https://doi.org/10.1002/adma.202008752\">https://doi.org/10.1002/adma.202008752</a>.","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.” <i>Advanced Materials</i> 33, no. 20 (2021): 2008752. <a href=\"https://doi.org/10.1002/adma.202008752\">https://doi.org/10.1002/adma.202008752</a>.","ama":"Wang X, Kormath Madam Raghupathy R, Querebillo CJ, et al. Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions. <i>Advanced Materials</i>. 2021;33(20):2008752. doi:<a href=\"https://doi.org/10.1002/adma.202008752\">https://doi.org/10.1002/adma.202008752</a>"},"issue":"20","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,"author":[{"full_name":"Wang, Xia","last_name":"Wang","first_name":"Xia"},{"id":"71692","full_name":"Kormath Madam Raghupathy, Ramya","last_name":"Kormath Madam Raghupathy","orcid":"https://orcid.org/0000-0003-4667-9744","first_name":"Ramya"},{"full_name":"Querebillo, Christine Joy","last_name":"Querebillo","first_name":"Christine Joy"},{"last_name":"Liao","full_name":"Liao, Zhongquan","first_name":"Zhongquan"},{"last_name":"Li","full_name":"Li, Dongqi","first_name":"Dongqi"},{"first_name":"Kui","full_name":"Lin, Kui","last_name":"Lin"},{"last_name":"Hantusch","full_name":"Hantusch, Martin","first_name":"Martin"},{"first_name":"Zdeněk","full_name":"Sofer, Zdeněk","last_name":"Sofer"},{"last_name":"Li","full_name":"Li, Baohua","first_name":"Baohua"},{"first_name":"Ehrenfried","full_name":"Zschech, Ehrenfried","last_name":"Zschech"},{"first_name":"Inez M.","full_name":"Weidinger, Inez M.","last_name":"Weidinger"},{"first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne"},{"last_name":"Mirhosseini","orcid":"0000-0001-6179-1545","id":"71051","full_name":"Mirhosseini, Hossein","first_name":"Hossein"},{"first_name":"Minghao","full_name":"Yu, Minghao","last_name":"Yu"},{"last_name":"Feng","full_name":"Feng, Xinliang","first_name":"Xinliang"}],"date_created":"2021-05-21T12:38:41Z"},{"_id":"21241","user_id":"71692","language":[{"iso":"eng"}],"publication":"Journal of Physics: Materials","type":"journal_article","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."}],"status":"public","date_updated":"2022-01-06T06:54:51Z","publisher":"{IOP} Publishing","volume":4,"date_created":"2021-02-16T11:31:07Z","author":[{"full_name":"Wiebeler, Hendrik","last_name":"Wiebeler","first_name":"Hendrik"},{"last_name":"Kormath Madam Raghupathy","orcid":"https://orcid.org/0000-0003-4667-9744","id":"71692","full_name":"Kormath Madam Raghupathy, Ramya","first_name":"Ramya"},{"first_name":"S. Hossein","orcid":"0000-0001-6179-1545","last_name":"Mirhosseini","id":"71051","full_name":"Mirhosseini, S. Hossein"},{"first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079"}],"title":"Virtual screening of nitrogen-, phosphorous- and halide-containing materials as p-type transparent conductors","doi":"10.1088/2515-7639/abc762","issue":"1","year":"2020","page":"015004","intvolume":"         4","citation":{"apa":"Wiebeler, H., Kormath Madam Raghupathy, R., Mirhosseini, S. H., &#38; Kühne, T. (2020). Virtual screening of nitrogen-, phosphorous- and halide-containing materials as p-type transparent conductors. <i>Journal of Physics: Materials</i>, <i>4</i>(1), 015004. <a href=\"https://doi.org/10.1088/2515-7639/abc762\">https://doi.org/10.1088/2515-7639/abc762</a>","short":"H. Wiebeler, R. Kormath Madam Raghupathy, S.H. Mirhosseini, T. Kühne, Journal of Physics: Materials 4 (2020) 015004.","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={<a href=\"https://doi.org/10.1088/2515-7639/abc762\">10.1088/2515-7639/abc762</a>}, 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.” <i>Journal of Physics: Materials</i>, vol. 4, no. 1, {IOP} Publishing, 2020, p. 015004, doi:<a href=\"https://doi.org/10.1088/2515-7639/abc762\">10.1088/2515-7639/abc762</a>.","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.” <i>Journal of Physics: Materials</i> 4, no. 1 (2020): 015004. <a href=\"https://doi.org/10.1088/2515-7639/abc762\">https://doi.org/10.1088/2515-7639/abc762</a>.","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,” <i>Journal of Physics: Materials</i>, vol. 4, no. 1, p. 015004, 2020.","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. <i>Journal of Physics: Materials</i>. 2020;4(1):015004. doi:<a href=\"https://doi.org/10.1088/2515-7639/abc762\">10.1088/2515-7639/abc762</a>"}},{"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"}],"page":"26682-26701","intvolume":"        22","citation":{"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.","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} }","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>","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>.","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>"},"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":[{"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","full_name":"Kormath Madam Raghupathy, Ramya","id":"71692","first_name":"Ramya"},{"last_name":"Sahoo","full_name":"Sahoo, Sudhir K.","first_name":"Sudhir K."},{"first_name":"Hendrik","full_name":"Wiebeler, Hendrik","last_name":"Wiebeler"},{"full_name":"Chugh, Manjusha","id":"71511","last_name":"Chugh","first_name":"Manjusha"},{"first_name":"Thomas","last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas"}],"publisher":"The Royal Society of Chemistry","date_updated":"2022-07-21T09:34:02Z"},{"publication":"Journal of the American Chemical Society","type":"journal_article","status":"public","abstract":[{"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.","lang":"eng"}],"department":[{"_id":"304"}],"user_id":"71051","_id":"21240","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"language":[{"iso":"eng"}],"issue":"46","publication_identifier":{"issn":["0002-7863"]},"intvolume":"       142","page":"19570-19578","citation":{"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. <i>Journal of the American Chemical Society</i>. 2020;142(46):19570-19578. doi:<a href=\"https://doi.org/10.1021/jacs.0c07992\">10.1021/jacs.0c07992</a>","ieee":"M. Yu <i>et al.</i>, “A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices,” <i>Journal of the American Chemical Society</i>, vol. 142, no. 46, pp. 19570–19578, 2020, doi: <a href=\"https://doi.org/10.1021/jacs.0c07992\">10.1021/jacs.0c07992</a>.","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.” <i>Journal of the American Chemical Society</i> 142, no. 46 (2020): 19570–78. <a href=\"https://doi.org/10.1021/jacs.0c07992\">https://doi.org/10.1021/jacs.0c07992</a>.","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={<a href=\"https://doi.org/10.1021/jacs.0c07992\">10.1021/jacs.0c07992</a>}, 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} }","mla":"Yu, Minghao, et al. “A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices.” <i>Journal of the American Chemical Society</i>, vol. 142, no. 46, American Chemical Society, 2020, pp. 19570–78, doi:<a href=\"https://doi.org/10.1021/jacs.0c07992\">10.1021/jacs.0c07992</a>.","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.","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., &#38; Feng, X. (2020). A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices. <i>Journal of the American Chemical Society</i>, <i>142</i>(46), 19570–19578. <a href=\"https://doi.org/10.1021/jacs.0c07992\">https://doi.org/10.1021/jacs.0c07992</a>"},"year":"2020","volume":142,"author":[{"first_name":"Minghao","last_name":"Yu","full_name":"Yu, Minghao"},{"full_name":"Chandrasekhar, Naisa","last_name":"Chandrasekhar","first_name":"Naisa"},{"first_name":"Ramya","last_name":"Kormath Madam Raghupathy","orcid":"https://orcid.org/0000-0003-4667-9744","id":"71692","full_name":"Kormath Madam Raghupathy, Ramya"},{"last_name":"Ly","full_name":"Ly, Khoa Hoang","first_name":"Khoa Hoang"},{"full_name":"Zhang, Haozhe","last_name":"Zhang","first_name":"Haozhe"},{"first_name":"Evgenia","full_name":"Dmitrieva, Evgenia","last_name":"Dmitrieva"},{"full_name":"Liang, Chaolun","last_name":"Liang","first_name":"Chaolun"},{"full_name":"Lu, Xihong","last_name":"Lu","first_name":"Xihong"},{"first_name":"Thomas","id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne"},{"full_name":"Mirhosseini, S. Hossein","id":"71051","orcid":"0000-0001-6179-1545","last_name":"Mirhosseini","first_name":"S. Hossein"},{"first_name":"Inez M.","last_name":"Weidinger","full_name":"Weidinger, Inez M."},{"last_name":"Feng","full_name":"Feng, Xinliang","first_name":"Xinliang"}],"date_created":"2021-02-16T11:28:04Z","publisher":"American Chemical Society","date_updated":"2022-07-21T09:38:24Z","doi":"10.1021/jacs.0c07992","title":"A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices"},{"publication":"The Journal of Physical Chemistry C","type":"journal_article","status":"public","department":[{"_id":"304"}],"user_id":"71051","_id":"15740","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"language":[{"iso":"eng"}],"publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","intvolume":"       124","page":"1285-1291","citation":{"ama":"Guc M, Kodalle T, Kormath Madam Raghupathy R, et al. Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. <i>The Journal of Physical Chemistry C</i>. 2019;124:1285-1291. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.9b08781\">10.1021/acs.jpcc.9b08781</a>","ieee":"M. Guc <i>et al.</i>, “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations,” <i>The Journal of Physical Chemistry C</i>, vol. 124, pp. 1285–1291, 2019.","chicago":"Guc, Maxim, Tim Kodalle, Ramya Kormath Madam Raghupathy, Hossein Mirhosseini, Thomas D. 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.” <i>The Journal of Physical Chemistry C</i> 124 (2019): 1285–91. <a href=\"https://doi.org/10.1021/acs.jpcc.9b08781\">https://doi.org/10.1021/acs.jpcc.9b08781</a>.","apa":"Guc, M., Kodalle, T., Kormath Madam Raghupathy, R., Mirhosseini, H., Kühne, T. D., Becerril-Romero, I., … Izquierdo-Roca, V. (2019). Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. <i>The Journal of Physical Chemistry C</i>, <i>124</i>, 1285–1291. <a href=\"https://doi.org/10.1021/acs.jpcc.9b08781\">https://doi.org/10.1021/acs.jpcc.9b08781</a>","short":"M. Guc, T. Kodalle, R. Kormath Madam Raghupathy, H. Mirhosseini, T.D. Kühne, I. Becerril-Romero, A. Pérez-Rodríguez, C.A. Kaufmann, V. Izquierdo-Roca, The Journal of Physical Chemistry C 124 (2019) 1285–1291.","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}, volume={124}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.9b08781\">10.1021/acs.jpcc.9b08781</a>}, journal={The Journal of Physical Chemistry C}, author={Guc, Maxim and Kodalle, Tim and Kormath Madam Raghupathy, Ramya and Mirhosseini, Hossein and Kühne, Thomas D. and Becerril-Romero, Ignacio and Pérez-Rodríguez, Alejandro and Kaufmann, Christian A. and Izquierdo-Roca, Victor}, year={2019}, pages={1285–1291} }","mla":"Guc, Maxim, et al. “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations.” <i>The Journal of Physical Chemistry C</i>, vol. 124, 2019, pp. 1285–91, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.9b08781\">10.1021/acs.jpcc.9b08781</a>."},"year":"2019","volume":124,"author":[{"last_name":"Guc","full_name":"Guc, Maxim","first_name":"Maxim"},{"first_name":"Tim","last_name":"Kodalle","full_name":"Kodalle, Tim"},{"last_name":"Kormath Madam Raghupathy","orcid":"https://orcid.org/0000-0003-4667-9744","id":"71692","full_name":"Kormath Madam Raghupathy, Ramya","first_name":"Ramya"},{"full_name":"Mirhosseini, Hossein","last_name":"Mirhosseini","first_name":"Hossein"},{"first_name":"Thomas D.","full_name":"Kühne, Thomas D.","last_name":"Kühne"},{"full_name":"Becerril-Romero, Ignacio","last_name":"Becerril-Romero","first_name":"Ignacio"},{"last_name":"Pérez-Rodríguez","full_name":"Pérez-Rodríguez, Alejandro","first_name":"Alejandro"},{"full_name":"Kaufmann, Christian A.","last_name":"Kaufmann","first_name":"Christian A."},{"first_name":"Victor","full_name":"Izquierdo-Roca, Victor","last_name":"Izquierdo-Roca"}],"date_created":"2020-01-30T13:23:09Z","date_updated":"2022-01-06T06:52:32Z","doi":"10.1021/acs.jpcc.9b08781","title":"Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations"},{"doi":"10.1002/pssr.201800564","title":"Properties of Co-Evaporated RbInSe2 Thin Films","date_created":"2019-09-13T12:53:03Z","author":[{"first_name":"Tim","full_name":"Kodalle, Tim","last_name":"Kodalle"},{"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":"Tobias","last_name":"Bertram","full_name":"Bertram, Tobias"},{"last_name":"Maticiuc","full_name":"Maticiuc, Natalia","first_name":"Natalia"},{"full_name":"Yetkin, Hasan A","last_name":"Yetkin","first_name":"Hasan A"},{"last_name":"Gunder","full_name":"Gunder, René","first_name":"René"},{"first_name":"Rutger","last_name":"Schlatmann","full_name":"Schlatmann, Rutger"},{"first_name":"Thomas D","full_name":"Kühne, Thomas D","last_name":"Kühne"},{"last_name":"Kaufmann","full_name":"Kaufmann, Christian A","first_name":"Christian A"},{"orcid":"https://orcid.org/0000-0001-6179-1545","last_name":"Mirhosseini","full_name":"Mirhosseini, Hossein","id":"71051","first_name":"Hossein"}],"volume":13,"date_updated":"2022-01-06T06:51:31Z","publisher":"John Wiley & Sons, Ltd","citation":{"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.” <i>Physica Status Solidi (RRL)--Rapid Research Letters</i> 13, no. 3 (2019): 1800564. <a href=\"https://doi.org/10.1002/pssr.201800564\">https://doi.org/10.1002/pssr.201800564</a>.","ieee":"T. Kodalle <i>et al.</i>, “Properties of Co-Evaporated RbInSe2 Thin Films,” <i>physica status solidi (RRL)--Rapid Research Letters</i>, vol. 13, no. 3, p. 1800564, 2019.","ama":"Kodalle T, Kormath Madam Raghupathy R, Bertram T, et al. Properties of Co-Evaporated RbInSe2 Thin Films. <i>physica status solidi (RRL)--Rapid Research Letters</i>. 2019;13(3):1800564. doi:<a href=\"https://doi.org/10.1002/pssr.201800564\">10.1002/pssr.201800564</a>","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. <i>Physica Status Solidi (RRL)--Rapid Research Letters</i>, <i>13</i>(3), 1800564. <a href=\"https://doi.org/10.1002/pssr.201800564\">https://doi.org/10.1002/pssr.201800564</a>","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.","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={<a href=\"https://doi.org/10.1002/pssr.201800564\">10.1002/pssr.201800564</a>}, number={3}, journal={physica status solidi (RRL)--Rapid Research Letters}, publisher={John Wiley &#38; 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} }","mla":"Kodalle, Tim, et al. “Properties of Co-Evaporated RbInSe2 Thin Films.” <i>Physica Status Solidi (RRL)--Rapid Research Letters</i>, vol. 13, no. 3, John Wiley &#38; Sons, Ltd, 2019, p. 1800564, doi:<a href=\"https://doi.org/10.1002/pssr.201800564\">10.1002/pssr.201800564</a>."},"intvolume":"        13","page":"1800564","year":"2019","issue":"3","publication_status":"published","language":[{"iso":"eng"}],"user_id":"71692","department":[{"_id":"304"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13211","status":"public","type":"journal_article","publication":"physica status solidi (RRL)--Rapid Research Letters"},{"article_number":"1900036","language":[{"iso":"eng"}],"_id":"15725","user_id":"71051","abstract":[{"lang":"eng","text":"Adaptive kinetic Monte Carlo simulation (aKMC) is employed to study the dynamics and the diffusion of point defects in the CuInSe2 lattice. The aKMC results show that lighter alkali atoms can diffuse into the CuInSe2 grains, whereas the diffusion of heavier alkali atoms is limited to the Cu-poor region of the absorber. The key difference between the diffusion of lighter and heavier alkali elements is the energy barrier of the ion exchange between alkali interstitial atoms and Cu. For lighter alkali atoms like Na, the interstitial diffusion and the ion-exchange mechanism have comparable energy barriers. Therefore, Na interstitial atoms can diffuse into the grains and replace Cu atoms in the CuInSe2 lattice. In contrast to Na, the ion-exchange mechanism occurs spontaneously for heavier alkali atoms like Rb and the further diffusion of these atoms depends on the availability of Cu vacancies. The outdiffusion of alkali substitutional atoms from the grains results in the formation of Cu vacancies which in turn increases the hole concentration in the absorber. In this respect, Na is more efficient than Rb due to the higher concentration of Na substitutional defects in the CuInSe2 grains."}],"status":"public","publication":"Advanced Theory and Simulations","type":"journal_article","title":"Alkali Atoms Diffusion Mechanism in CuInSe            2            Explained by Kinetic Monte Carlo Simulations","doi":"10.1002/adts.201900036","date_updated":"2022-07-21T09:40:36Z","date_created":"2020-01-30T13:06:56Z","author":[{"orcid":"https://orcid.org/0000-0003-4667-9744","last_name":"Kormath Madam Raghupathy","full_name":"Kormath Madam Raghupathy, Ramya","id":"71692","first_name":"Ramya"},{"full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne","first_name":"Thomas"},{"first_name":"Graeme","last_name":"Henkelman","full_name":"Henkelman, Graeme"},{"first_name":"Hossein","id":"71051","full_name":"Mirhosseini, Hossein","orcid":"0000-0001-6179-1545","last_name":"Mirhosseini"}],"year":"2019","citation":{"ieee":"R. Kormath Madam Raghupathy, T. Kühne, G. Henkelman, and H. Mirhosseini, “Alkali Atoms Diffusion Mechanism in CuInSe            2            Explained by Kinetic Monte Carlo Simulations,” <i>Advanced Theory and Simulations</i>, Art. no. 1900036, 2019, doi: <a href=\"https://doi.org/10.1002/adts.201900036\">10.1002/adts.201900036</a>.","chicago":"Kormath Madam Raghupathy, Ramya, Thomas Kühne, Graeme Henkelman, and Hossein Mirhosseini. “Alkali Atoms Diffusion Mechanism in CuInSe            2            Explained by Kinetic Monte Carlo Simulations.” <i>Advanced Theory and Simulations</i>, 2019. <a href=\"https://doi.org/10.1002/adts.201900036\">https://doi.org/10.1002/adts.201900036</a>.","ama":"Kormath Madam Raghupathy R, Kühne T, Henkelman G, Mirhosseini H. Alkali Atoms Diffusion Mechanism in CuInSe            2            Explained by Kinetic Monte Carlo Simulations. <i>Advanced Theory and Simulations</i>. Published online 2019. doi:<a href=\"https://doi.org/10.1002/adts.201900036\">10.1002/adts.201900036</a>","short":"R. Kormath Madam Raghupathy, T. Kühne, G. Henkelman, H. Mirhosseini, Advanced Theory and Simulations (2019).","bibtex":"@article{Kormath Madam Raghupathy_Kühne_Henkelman_Mirhosseini_2019, title={Alkali Atoms Diffusion Mechanism in CuInSe            2            Explained by Kinetic Monte Carlo Simulations}, DOI={<a href=\"https://doi.org/10.1002/adts.201900036\">10.1002/adts.201900036</a>}, number={1900036}, journal={Advanced Theory and Simulations}, author={Kormath Madam Raghupathy, Ramya and Kühne, Thomas and Henkelman, Graeme and Mirhosseini, Hossein}, year={2019} }","mla":"Kormath Madam Raghupathy, Ramya, et al. “Alkali Atoms Diffusion Mechanism in CuInSe            2            Explained by Kinetic Monte Carlo Simulations.” <i>Advanced Theory and Simulations</i>, 1900036, 2019, doi:<a href=\"https://doi.org/10.1002/adts.201900036\">10.1002/adts.201900036</a>.","apa":"Kormath Madam Raghupathy, R., Kühne, T., Henkelman, G., &#38; Mirhosseini, H. (2019). Alkali Atoms Diffusion Mechanism in CuInSe            2            Explained by Kinetic Monte Carlo Simulations. <i>Advanced Theory and Simulations</i>, Article 1900036. <a href=\"https://doi.org/10.1002/adts.201900036\">https://doi.org/10.1002/adts.201900036</a>"},"publication_identifier":{"issn":["2513-0390","2513-0390"]},"publication_status":"published"},{"language":[{"iso":"eng"}],"department":[{"_id":"304"}],"user_id":"71051","_id":"13209","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"status":"public","abstract":[{"text":"We performed ab initio calculations to study oxygen and hydrogen point defects in the CuInSe2 (CISe) solar-cell material. We found that H interstitial defects (when one H atom is surrounded by four Se atoms) and HCu (when a H atom is replacing a Cu atom) are the most stable defects. Whereas these H substitutional defects remain neutral, H interstitial defects act as donor defects and are detrimental to the cell performance. The incorporation of H2 into the CISe lattice, on the other hand, is harmless to the p-type conductivity. Oxygen atoms tend to either substitute Se atoms in the CISe lattice or form interstitial defects, though the formation of substitutional defects is more favorable. All oxygen point defects have high formation energies, which results in a low concentration of these defects in CISe. However, the presence of oxygen in the system leads to the formation of secondary phases such as In2O3 and InCuO2. In addition to the point defects, we studied the adsorption of H2O molecules on a defect-free surface and a surface with a (2VCu + InCu) defect using the ab initio thermodynamics technique. Our results indicate that the dissociative water adsorption on the CISe surface is energetically unfavorable. Furthermore, in order to obtain a water-free surface, the surface with defects has to be calcined at a higher temperature compared to the defect-free surface.","lang":"eng"}],"publication":"J. Phys. Chem. C","type":"journal_article","doi":"10.1021/acs.jpcc.8b06709","title":"Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water","volume":122,"date_created":"2019-09-13T12:53:01Z","author":[{"first_name":"Sudhir","last_name":"Sahoo","full_name":"Sahoo, Sudhir"},{"first_name":"Ramya","id":"71692","full_name":"Kormath Madam Raghupathy, Ramya","last_name":"Kormath Madam Raghupathy","orcid":"https://orcid.org/0000-0003-4667-9744"},{"first_name":"Thomas","full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne"},{"first_name":"Hossein","last_name":"Mirhosseini","orcid":"https://orcid.org/0000-0001-6179-1545","full_name":"Mirhosseini, Hossein","id":"71051"}],"date_updated":"2022-07-21T09:43:25Z","page":"21202-21209","intvolume":"       122","citation":{"mla":"Sahoo, Sudhir, et al. “Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water.” <i>J. Phys. Chem. C</i>, vol. 122, no. 37, 2018, pp. 21202–09, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.8b06709\">10.1021/acs.jpcc.8b06709</a>.","bibtex":"@article{Sahoo_Kormath Madam Raghupathy_Kühne_Mirhosseini_2018, title={Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water}, volume={122}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.8b06709\">10.1021/acs.jpcc.8b06709</a>}, number={37}, journal={J. Phys. Chem. C}, author={Sahoo, Sudhir and Kormath Madam Raghupathy, Ramya and Kühne, Thomas and Mirhosseini, Hossein}, year={2018}, pages={21202–21209} }","short":"S. Sahoo, R. Kormath Madam Raghupathy, T. Kühne, H. Mirhosseini, J. Phys. Chem. C 122 (2018) 21202–21209.","apa":"Sahoo, S., Kormath Madam Raghupathy, R., Kühne, T., &#38; Mirhosseini, H. (2018). Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water. <i>J. Phys. Chem. C</i>, <i>122</i>(37), 21202–21209. <a href=\"https://doi.org/10.1021/acs.jpcc.8b06709\">https://doi.org/10.1021/acs.jpcc.8b06709</a>","ieee":"S. Sahoo, R. Kormath Madam Raghupathy, T. Kühne, and H. Mirhosseini, “Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water,” <i>J. Phys. Chem. C</i>, vol. 122, no. 37, pp. 21202–21209, 2018, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.8b06709\">10.1021/acs.jpcc.8b06709</a>.","chicago":"Sahoo, Sudhir, Ramya Kormath Madam Raghupathy, Thomas Kühne, and Hossein Mirhosseini. “Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water.” <i>J. Phys. Chem. C</i> 122, no. 37 (2018): 21202–9. <a href=\"https://doi.org/10.1021/acs.jpcc.8b06709\">https://doi.org/10.1021/acs.jpcc.8b06709</a>.","ama":"Sahoo S, Kormath Madam Raghupathy R, Kühne T, Mirhosseini H. Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water. <i>J Phys Chem C</i>. 2018;122(37):21202-21209. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.8b06709\">10.1021/acs.jpcc.8b06709</a>"},"year":"2018","issue":"37","publication_status":"published"},{"date_updated":"2022-07-21T09:42:32Z","publisher":"American Chemical Society","date_created":"2019-09-13T12:53:02Z","author":[{"id":"71692","full_name":"Kormath Madam Raghupathy, Ramya","last_name":"Kormath Madam Raghupathy","orcid":"https://orcid.org/0000-0003-4667-9744","first_name":"Ramya"},{"first_name":"Hendrik","full_name":"Wiebeler, Hendrik","last_name":"Wiebeler"},{"full_name":"Kühne, Thomas","id":"49079","last_name":"Kühne","first_name":"Thomas"},{"first_name":"Claudia","full_name":"Felser, Claudia","last_name":"Felser"},{"id":"71051","full_name":"Mirhosseini, Hossein","orcid":"https://orcid.org/0000-0001-6179-1545","last_name":"Mirhosseini","first_name":"Hossein"}],"volume":30,"title":"Database screening of ternary chalcogenides for p-type transparent conductors","doi":"10.1021/acs.chemmater.8b02719","publication_status":"published","issue":"19","year":"2018","citation":{"short":"R. Kormath Madam Raghupathy, H. Wiebeler, T. Kühne, C. Felser, H. Mirhosseini, Chemistry of Materials 30 (2018) 6794–6800.","mla":"Kormath Madam Raghupathy, Ramya, et al. “Database Screening of Ternary Chalcogenides for P-Type Transparent Conductors.” <i>Chemistry of Materials</i>, vol. 30, no. 19, American Chemical Society, 2018, pp. 6794–800, doi:<a href=\"https://doi.org/10.1021/acs.chemmater.8b02719\">10.1021/acs.chemmater.8b02719</a>.","bibtex":"@article{Kormath Madam Raghupathy_Wiebeler_Kühne_Felser_Mirhosseini_2018, title={Database screening of ternary chalcogenides for p-type transparent conductors}, volume={30}, DOI={<a href=\"https://doi.org/10.1021/acs.chemmater.8b02719\">10.1021/acs.chemmater.8b02719</a>}, number={19}, journal={Chemistry of Materials}, publisher={American Chemical Society}, author={Kormath Madam Raghupathy, Ramya and Wiebeler, Hendrik and Kühne, Thomas and Felser, Claudia and Mirhosseini, Hossein}, year={2018}, pages={6794–6800} }","apa":"Kormath Madam Raghupathy, R., Wiebeler, H., Kühne, T., Felser, C., &#38; Mirhosseini, H. (2018). Database screening of ternary chalcogenides for p-type transparent conductors. <i>Chemistry of Materials</i>, <i>30</i>(19), 6794–6800. <a href=\"https://doi.org/10.1021/acs.chemmater.8b02719\">https://doi.org/10.1021/acs.chemmater.8b02719</a>","ama":"Kormath Madam Raghupathy R, Wiebeler H, Kühne T, Felser C, Mirhosseini H. Database screening of ternary chalcogenides for p-type transparent conductors. <i>Chemistry of Materials</i>. 2018;30(19):6794-6800. doi:<a href=\"https://doi.org/10.1021/acs.chemmater.8b02719\">10.1021/acs.chemmater.8b02719</a>","chicago":"Kormath Madam Raghupathy, Ramya, Hendrik Wiebeler, Thomas Kühne, Claudia Felser, and Hossein Mirhosseini. “Database Screening of Ternary Chalcogenides for P-Type Transparent Conductors.” <i>Chemistry of Materials</i> 30, no. 19 (2018): 6794–6800. <a href=\"https://doi.org/10.1021/acs.chemmater.8b02719\">https://doi.org/10.1021/acs.chemmater.8b02719</a>.","ieee":"R. Kormath Madam Raghupathy, H. Wiebeler, T. Kühne, C. Felser, and H. Mirhosseini, “Database screening of ternary chalcogenides for p-type transparent conductors,” <i>Chemistry of Materials</i>, vol. 30, no. 19, pp. 6794–6800, 2018, doi: <a href=\"https://doi.org/10.1021/acs.chemmater.8b02719\">10.1021/acs.chemmater.8b02719</a>."},"page":"6794-6800","intvolume":"        30","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13210","user_id":"71051","department":[{"_id":"304"}],"language":[{"iso":"eng"}],"type":"journal_article","publication":"Chemistry of Materials","abstract":[{"lang":"eng","text":"In this work, we investigated ternary chalcogenide semiconductors to identify promising p-type transparent conducting materials (TCMs). High-throughput calculations were employed to find the compounds that satisfies our screening criteria. Our screening strategy was based on the size of band gaps, the values of hole effective masses, and p-type dopability. Our search led to the identification of seven promising compounds (IrSbS, Ba2GeSe4, Ba2SiSe4, Ba(BSe3)2, VCu3S4, NbCu3Se4, and CuBS2) as potential TCM candidates. In addition, branch point energy and optical absorption spectra calculations support our findings. Our results open a new direction for the design and development of p-type TCMs."}],"status":"public"},{"year":"2018","citation":{"ama":"Kormath Madam Raghupathy R, Kühne T, Felser C, Mirhosseini H. Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations. <i>Journal of Materials Chemistry C</i>. 2018;6(3):541-549. doi:<a href=\"https://doi.org/10.1039/C7TC05311H \">https://doi.org/10.1039/C7TC05311H </a>","ieee":"R. Kormath Madam Raghupathy, T. Kühne, C. Felser, and H. Mirhosseini, “Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations,” <i>Journal of Materials Chemistry C</i>, vol. 6, no. 3, pp. 541–549, 2018, doi: <a href=\"https://doi.org/10.1039/C7TC05311H \">https://doi.org/10.1039/C7TC05311H </a>.","chicago":"Kormath Madam Raghupathy, Ramya, Thomas Kühne, Claudia Felser, and Hossein Mirhosseini. “Rational Design of Transparent P-Type Conducting Non-Oxide Materials from High-Throughput Calculations.” <i>Journal of Materials Chemistry C</i> 6, no. 3 (2018): 541–49. <a href=\"https://doi.org/10.1039/C7TC05311H \">https://doi.org/10.1039/C7TC05311H </a>.","apa":"Kormath Madam Raghupathy, R., Kühne, T., Felser, C., &#38; Mirhosseini, H. (2018). Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations. <i>Journal of Materials Chemistry C</i>, <i>6</i>(3), 541–549. <a href=\"https://doi.org/10.1039/C7TC05311H \">https://doi.org/10.1039/C7TC05311H </a>","bibtex":"@article{Kormath Madam Raghupathy_Kühne_Felser_Mirhosseini_2018, title={Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations}, volume={6}, DOI={<a href=\"https://doi.org/10.1039/C7TC05311H \">https://doi.org/10.1039/C7TC05311H </a>}, number={3}, journal={Journal of Materials Chemistry C}, publisher={Royal Society of Chemistry}, author={Kormath Madam Raghupathy, Ramya and Kühne, Thomas and Felser, Claudia and Mirhosseini, Hossein}, year={2018}, pages={541–549} }","mla":"Kormath Madam Raghupathy, Ramya, et al. “Rational Design of Transparent P-Type Conducting Non-Oxide Materials from High-Throughput Calculations.” <i>Journal of Materials Chemistry C</i>, vol. 6, no. 3, Royal Society of Chemistry, 2018, pp. 541–49, doi:<a href=\"https://doi.org/10.1039/C7TC05311H \">https://doi.org/10.1039/C7TC05311H </a>.","short":"R. Kormath Madam Raghupathy, T. Kühne, C. Felser, H. Mirhosseini, Journal of Materials Chemistry C 6 (2018) 541–549."},"intvolume":"         6","page":"541-549","issue":"3","title":"Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations","doi":"https://doi.org/10.1039/C7TC05311H ","date_updated":"2022-07-21T09:44:33Z","publisher":"Royal Society of Chemistry","date_created":"2019-09-13T12:52:59Z","author":[{"last_name":"Kormath Madam Raghupathy","orcid":"https://orcid.org/0000-0003-4667-9744","id":"71692","full_name":"Kormath Madam Raghupathy, Ramya","first_name":"Ramya"},{"first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079"},{"first_name":"Claudia","last_name":"Felser","full_name":"Felser, Claudia"},{"first_name":"Hossein","orcid":"https://orcid.org/0000-0001-6179-1545","last_name":"Mirhosseini","full_name":"Mirhosseini, Hossein","id":"71051"}],"volume":6,"abstract":[{"lang":"eng","text":"In this work, high-throughput ab initio calculations are employed to identify the most promising chalcogenide-based semiconductors for p-type transparent conducting materials (TCMs). A large computational data set is investigated by data mining. Binary semiconductors with large band gaps (Eg) and anions that are less electronegative than oxygen are considered. The roles of intrinsic defects and extrinsic dopants are investigated to probe the p-type performance of these semiconductors. Nine novel p-type non-oxide TCMs that have a low hole effective mass, good optical transparency, and hole dopability are proposed (ZnS, ZnSe, ZnTe, MgS, MgTe, GaSe, GaTe, Al2Se3, and BeTe). This study also focuses on a material engineering approach to modulate the electronic properties as a function of the layer thickness and external stress."}],"status":"public","type":"journal_article","publication":"Journal of Materials Chemistry C","article_type":"original","language":[{"iso":"eng"}],"extern":"1","_id":"13208","user_id":"71051"},{"type":"journal_article","publication":"physica status solidi (RRL) – Rapid Research Letters","status":"public","user_id":"71051","_id":"15727","language":[{"iso":"eng"}],"article_number":"1800564","publication_status":"published","publication_identifier":{"issn":["1862-6254","1862-6270"]},"citation":{"chicago":"Kodalle, Tim, Ramya Kormath Madam Raghupathy, Tobias Bertram, Natalia Maticiuc, Hasan A. Yetkin, René Gunder, Rutger Schlatmann, Thomas Kühne, Christian A. Kaufmann, and S. Hossein Mirhosseini. “Properties of Co‐Evaporated RbInSe            2            Thin Films.” <i>Physica Status Solidi (RRL) – Rapid Research Letters</i>, 2018. <a href=\"https://doi.org/10.1002/pssr.201800564\">https://doi.org/10.1002/pssr.201800564</a>.","ieee":"T. Kodalle <i>et al.</i>, “Properties of Co‐Evaporated RbInSe            2            Thin Films,” <i>physica status solidi (RRL) – Rapid Research Letters</i>, Art. no. 1800564, 2018, doi: <a href=\"https://doi.org/10.1002/pssr.201800564\">10.1002/pssr.201800564</a>.","ama":"Kodalle T, Kormath Madam Raghupathy R, Bertram T, et al. Properties of Co‐Evaporated RbInSe            2            Thin Films. <i>physica status solidi (RRL) – Rapid Research Letters</i>. Published online 2018. doi:<a href=\"https://doi.org/10.1002/pssr.201800564\">10.1002/pssr.201800564</a>","apa":"Kodalle, T., Kormath Madam Raghupathy, R., Bertram, T., Maticiuc, N., Yetkin, H. A., Gunder, R., Schlatmann, R., Kühne, T., Kaufmann, C. A., &#38; Mirhosseini, S. H. (2018). Properties of Co‐Evaporated RbInSe            2            Thin Films. <i>Physica Status Solidi (RRL) – Rapid Research Letters</i>, Article 1800564. <a href=\"https://doi.org/10.1002/pssr.201800564\">https://doi.org/10.1002/pssr.201800564</a>","bibtex":"@article{Kodalle_Kormath Madam Raghupathy_Bertram_Maticiuc_Yetkin_Gunder_Schlatmann_Kühne_Kaufmann_Mirhosseini_2018, title={Properties of Co‐Evaporated RbInSe            2            Thin Films}, DOI={<a href=\"https://doi.org/10.1002/pssr.201800564\">10.1002/pssr.201800564</a>}, number={1800564}, journal={physica status solidi (RRL) – Rapid Research Letters}, 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 and Kaufmann, Christian A. and Mirhosseini, S. Hossein}, year={2018} }","short":"T. Kodalle, R. Kormath Madam Raghupathy, T. Bertram, N. Maticiuc, H.A. Yetkin, R. Gunder, R. Schlatmann, T. Kühne, C.A. Kaufmann, S.H. Mirhosseini, Physica Status Solidi (RRL) – Rapid Research Letters (2018).","mla":"Kodalle, Tim, et al. “Properties of Co‐Evaporated RbInSe            2            Thin Films.” <i>Physica Status Solidi (RRL) – Rapid Research Letters</i>, 1800564, 2018, doi:<a href=\"https://doi.org/10.1002/pssr.201800564\">10.1002/pssr.201800564</a>."},"year":"2018","date_created":"2020-01-30T13:07:35Z","author":[{"full_name":"Kodalle, Tim","last_name":"Kodalle","first_name":"Tim"},{"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":"Bertram, Tobias","last_name":"Bertram","first_name":"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","full_name":"Gunder, René","last_name":"Gunder"},{"first_name":"Rutger","full_name":"Schlatmann, Rutger","last_name":"Schlatmann"},{"id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas"},{"first_name":"Christian A.","full_name":"Kaufmann, Christian A.","last_name":"Kaufmann"},{"orcid":"0000-0001-6179-1545","last_name":"Mirhosseini","id":"71051","full_name":"Mirhosseini, S. Hossein","first_name":"S. Hossein"}],"date_updated":"2022-10-09T15:23:09Z","doi":"10.1002/pssr.201800564","title":"Properties of Co‐Evaporated RbInSe            2            Thin Films"}]