High-throughput calculation for the screening of formamidinium halide perovskite for solar cells

Abstract

128 organic halide perovskites are systematically investigated using high-throughput first principles calculations where Ge and Sn-based materials are searched. The results revealed that all calculated materials exhibited exothermic reactions. Notably, a correlation between the heat of formation and X-site ions is identified. Six specific compounds, namely FA–Ge–I–I–I, FA–Sn–F–I–I, FA–Sn–Cl–I–I, FA–Sn–Br–Br–I, FA–Sn–Br–I–I, and FA–Sn–I–I–I, where FA stands for formamidinium, are found to have a bandgap ranging from 1.0 to 2.0 eV, characterized by a direct bandgap in their band structure. Electronic structure analysis indicated that the CBM (conduction band minimum) is influenced by the B-site p-orbital, while the VBM (valence band maximum) is influenced by the X-site p-orbitals. This study underscores the capability of high-throughput calculations to unveil hidden trends in perovskite materials, offering an effective approach for the exploration of promising perovskite materials.