Pressure dependence of the structural and optoelectronic properties of Pb-free perovskites LiSnX3 (X = Br and Cl): A DFT approach.

ABSTRACT: In this study, the structural, electronic and optical properties of cubic lead-free halide perovskites LiSnX₃ (X = Br and Cl) under hydrostatic pressure are investigated. The first-principle approach based on density functional theory (DFT) is employed. The exchange-correlation functional is treated using the generalized gradient approximation (GGA), specifically a variant of the Perdew-Burke-Ernzerhof (PBE) method. The aim of the study is to understand the effect of pressure on the properties of LiSnX₃ (X = Br and Cl), with a maximum pressure limit of 6 GPa. The results show a decreasing tendency in the energy band gap as pressure increases. In addition, a prominent reduction in the energy band gap is observed when the halogen atom is changed from Cl to Br under constant pressure. The cal

SUBMITTER: Rammoo MNS 

PROVIDER: S-EPMC11819541 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature