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High-throughput calculation for the screening of formamidinium halide perovskite for solar cells.
- Source :
- Physical Chemistry Chemical Physics (PCCP); 5/21/2024, Vol. 26 Issue 19, p14440-14447, 8p
- Publication Year :
- 2024
-
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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 14639076
- Volume :
- 26
- Issue :
- 19
- Database :
- Complementary Index
- Journal :
- Physical Chemistry Chemical Physics (PCCP)
- Publication Type :
- Academic Journal
- Accession number :
- 177400865
- Full Text :
- https://doi.org/10.1039/d4cp00980k