High throughput screening of promising lead-free inorganic halide double perovskites via first-principles calculations

• DOI: 10.1039/d1cp04976c
• Publication Date: 2022-01-14T13:20:46Z
• Authors: Zhengyang Gao; Guangyang Mao; Shengyi Chen; Yang Bai; Peng Gao; Chongchong Wu; Ian D. Gates; Weijie Yang; Xunlei Ding; Jianxi Yao
• Keywords: Photoelectric effect

Perovskite solar cells (PSCs) have been intensively investigated and made great progress due to their high photoelectric conversion efficiency low production cost. However, poor stability the toxicity of Pb limit commercial applications. It is particularly important search for new non-toxic, high-stability perovskite materials. In this study, 760 Cs2B2+B'2+X6 (X = F, Cl, Br, I) inorganic halide double perovskites are screened based on high-throughput first-principles calculations obtain an ideal material. The band gaps type mainly determined by elements X B2+, decreasing monotonously with increase in atomic number (from F I). We 14 optimal unreported materials suitable as potential alternative Pb-based photovoltaic absorbers PSCs. This theoretical investigation can provide guidance developing novel lead-free PSC