First-principles calculations to investigate structural, electrical, elastic and optical characteristics of BWF3 (W = S and Si) fluoroperovskites

Abstract

This work explains the first-principle computational inquiry of physical features of BWF3 (W = S and Si) halide-Perovskites compounds. With the aid of the WIEN2K code, our recent computation solely relies on Density Functional Theory (DFT). Using the equation of states made by Birch Murnaghan for optimization. The elastic factors are figure out and used to compute elastic characteristics, we found that both composites are structurally as well elastically stable. These substances exhibit strong resistance to plastic strain and are show ductility, scratch-resistant and anisotropic. BSF3 and BSiF3 are both metal-like substances, according to calculations made using the Tb-mBJ) potential approach. Density of states calculations are recycled to conclude how different energy states are involved in band structures. These compounds' band gap energies make it simple to study various optical characteristics. These chemicals exhibit strong absorption at high energy ranges. The compound BSF3 is transparent to incoming photons at low energies, while the complex BSiF3 is opaque. We have come to the conclusion that the compounds BSF3 and BSiF3 can be employed for high-frequency UV device applications as a result of our study into their optical properties. For the first time, our computational effort is calculated to investigate these substances that have not yet been experimentally proven to our satisfaction.