High-throughput calculation for the screening of formamidinium halide perovskite for solar cells.
Phys Chem Chem Phys
; 26(19): 14440-14447, 2024 May 15.
Article
en En
| MEDLINE
| ID: mdl-38713097
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.
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1
Banco de datos:
MEDLINE
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En
Revista:
Phys Chem Chem Phys
Asunto de la revista:
BIOFISICA
/
QUIMICA
Año:
2024
Tipo del documento:
Article
País de afiliación:
Japón