High throughput screening of promising lead-free inorganic halide double perovskites <i>via</i> first-principles calculations
Zhengyang GaoBaoding Key Laboratory of Low Carbon and High Efficiency Power Generation Technology, North China Electric Power University, Baoding 071003, Hebei, ChinaGuangyang MaoBaoding Key Laboratory of Low Carbon and High Efficiency Power Generation Technology, North China Electric Power University, Baoding 071003, Hebei, ChinaShengyi ChenBaoding Key Laboratory of Low Carbon and High Efficiency Power Generation Technology, North China Electric Power University, Baoding 071003, Hebei, ChinaYang BaiBaoding Key Laboratory of Low Carbon and High Efficiency Power Generation Technology, North China Electric Power University, Baoding 071003, Hebei, ChinaPeng GaoBaoding Key Laboratory of Low Carbon and High Efficiency Power Generation Technology, North China Electric Power University, Baoding 071003, Hebei, ChinaChongchong WuDepartment of Chemical and Petroleum Engineering, University of Calgary, T2N 1N4, Calgary, Alberta, CanadaIan D. GatesDepartment of Chemical and Petroleum Engineering, University of Calgary, T2N 1N4, Calgary, Alberta, CanadaWeijie YangBaoding Key Laboratory of Low Carbon and High Efficiency Power Generation Technology, North China Electric Power University, Baoding 071003, Hebei, ChinaXunlei DingInstitute of Clusters and Low Dimensional Nanomaterials, School of Mathematics and Physics, North China Electric Power University, Beijing, People's Republic of ChinaJianxi YaoBeijing Key Laboratory of Energy Safety and Clean Utilization, North China Electric Power University, Beijing 102206, China
2022en
ABI
Аннотация
(from F to I). We obtain 14 optimal and unreported materials with suitable band gaps as potential alternative materials for Pb-based photovoltaic absorbers in PSCs. This theoretical investigation can provide theoretical guidance for developing novel lead-free PSC materials.
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