Mechanical Stability and Energy Gap Evolution in Cs-Based Ag, Bi Halide Double Perovskites under High Pressure: A Theoretical DFT Approach.

ABSTRACT: Due to their intrinsic stability and reduced toxicity, lead-free halide double perovskite semiconductors have become potential alternatives to lead-based perovskites. In the present study, we used density functional theory simulations to investigate the mechanical stability and band gap evolution of double perovskites Cs₂AgBiX₆ (X = Cl and Br) under an applied pressure. To investigate the pressure-dependent properties, the hydrostatic pressure induced was in the range of 0-100 GPa. The mechanical behaviors indicated that the materials under study are both ductile and mechanically stable and that the induced pressure enhances the ductility. As a result of the induced pressure, the covalent bonds transformed into metallic bonds with a reduction in bond lengths. Electron

SUBMITTER: Parrey ID 

PROVIDER: S-EPMC10373459 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature