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

Phys Chem Chem Phys. 2024 May 15;26(19):14440-14447. doi: 10.1039/d4cp00980k.


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.