A DFT-based determination of the physical attributes of Cs₂InBiF₆ fluoroperovskite by using multiple potentials

Cesium-based halide double perovskites have wide range of applications, and have emerged as a promising class of materials in the field of photovoltaic, optoelectronics and catalysis. In this manuscript, the Wien2K simulation code is used to analyze the effect of multiple potentials on the optoelectronic, mechanical and structural traits of Cs₂InBiF₆ by employing the FP-LAPW method. The electron–ion interactions are taken in account by using LDA, GGA-PBE-sol, WC-GGA, GGA-PBE and TB-mBJ approximations. The crystal structure is relaxed and the results are fitted by using Birch–Murnaghan equation. The elastic properties reveal that Born’s stability criteria are fulfilled by C₁₁, C₁₂ and C₄₄. Furthermore, the hardness factor and machinability index reveals that material is highly malleable. The band structure profiles reveals direct bandgap of 2.22 eV, 2.25 eV, 2.28 eV, 2.32 eV and 3.00 eV for LDA, PBE-sol, WC-GGA, GGA and mBJ potentials, respectively. The electromagnetic interaction with the material reports maximum polarization and dispersion in the UV region making this material viable for sunscreens, UV-blocking coatings, and photodetectors.