A comprehensive examination of physical characteristic of ternary halide perovskites AgXBr3 (X= Ca, Sr, and Ba) towards optoelectronic and photovoltaic applications

Abstract

The present paper investigates and explains a computational study of the physical characteristics of the silver compound AgXBr3( X= Ca, Ba, and Sr) perovskites. The calculations are determined by WIEN2K code within DFT by considering (GGA) and hybrid functional (HSE) approximations. Optimization of the lattice constants of the three compounds shows a suitable concord with the available theoretical literature. Moreover, the electronic properties indicate that these compounds behave as semiconductors, exhibiting an indirect band gap. Elastic and mechanical characteristics are studied for the first time, indicating the stability of materials under investigation. The optical properties show that these perovskites are promising candidates for photovoltaic and optoelectronic applications due totheir superior absorption coefficient and modest reflectivity. Furthermore, the thermodynamic and thermoelectric attributes suggest that the perovskite materials investigated hold promise for implementation in thermoelectric technology, showcasing a favourable figure of merit at ambient temperature.