New insights into a first principle calculation and experimental study of Sn-Pb-Ge ternary-metal perovskites for potential photovoltaic application |
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| Affiliation: | 1. School of Chemistry and Chemical Engineering, Sun Yat-Sen University, Guangzhou 510275, China;2. Guangdong Key Laboratory of New and Renewable Energy Research and Development, Guangzhou Institute of Energy Conversion,Chinese Academy of Sciences, Guangzhou 510640, China;3. Jiangsu Key Laboratory of Materials and Technology for Energy Conversion, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China;1. “Ilie Murgulescu” Institute of Physical Chemistry, Romanian Academy, 202 Splaiul Independentei, 060021 Bucharest, Romania;2. Department of Mathematics and Fundamental Sciences, Maritime University, 104 Mircea cel Batran, 900663 Constanta, Romania;1. Department of Engineering, Graduate School of Engineering, Kochi University of Technology, 185 Miyanokuchi, Tosayamada-cho, Kami, Kochi 782-8502, Japan;2. Research Institute, Kochi University of Technology, 185 Miyanokuchi, Tosayamada-cho, Kami, Kochi 782-8502, Japan;3. Department of Mechanical Engineering, Kochi National College of Technology, 200-1 Monobe, Nankoku, Kochi 783-8508, Japan;1. Universidade Federal dos Vales do Jequitinhonha e Mucuri (UFVJM), Instituto de Ciência e Tecnologia, Diamantina/MG, CEP 39100‐000, Brasil;2. Universidade Federal de São Carlos (UFSCar), Departamento de Química, Rod. Washington Luiz, km 235, CEP 13565-905 São Carlos/SP, Brasil;3. EMBRAPA Instrumentação, Rua XV de Novembro, 1452, CEP 13560-970, CP 741, São Carlos/SP, Brasil;4. Universidade Federal de São Carlos (UFSCar), Departamento de Física, Rod. Washington Luiz, km 235, CEP 13565-905 São Carlos/SP, Brasil;5. Instituto de Física de São Carlos, Universidade de São Paulo, Avenida Trabalhador São-carlense, 400, 13566-590 São Carlos/SP, Brasil;1. Department of Physics, Middle East Technical University, 06800 Ankara, Turkey;2. Virtual International Scientific Research Centre, Baku State University, 1148 Baku, Azerbaijan |
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| Abstract: | To replace Pb with a less toxic metal is a key scientific challenge because of the toxicity of Pb and the most viable replacement are Sn and Ge. In this study, we propose Sn-Pb-Ge ternary-metal perovskites CH3NH3SnxPbyGe1-x-yI3 (0 < x, y < 1) for the first time. For the identification of new families, the features were verified by fist principle calculations from a theoretical perspective, especially the structural and electric performance, optical property and crystal structure. The Sn-Pb-Ge ternary-metal perovskites are prepared for from the aqueous HI/H3PO2 solvent mixture the first time, For CH3NH3Sn0.25Pb0.5Ge0.25I3, the computed results are in good agreement with the experimental data, which provide a clear-sighted insight into the design of environmentally friendly perovskites for potential electrical and tunable optical application. |
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| Keywords: | Ternary-metal perovskites First principle calculations Electronic structure |
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