First-principles calculations to investigate structural, elastic, thermodynamic, electronic, and optical properties of AgXCl3 (X = Fe, Co & Mn)

Abstract

To enable the development of better-integrated devices, a large number of perovskite compounds with a variety of attributes can be developed while keeping their structural identity. We conducted our research to examine the structural, electrical, and optical characteristics of AgXCl3 (X = Fe, Co, and Mn) compounds. The AgXCl3 perovskite structure was improved through the use of DFT simulations that were implemented within the Cambridge Serial Total Energy (CASTEP) package. Because the value of the tolerance factor does not fit the circumstance, the AgCoCl3 structure is not a perfect perovskite structure. Structures made of AgCoCl3 and AgMnCl3 are ductile whereas AgFeCl3 structure is brittle. Electronic properties are observed using HSE06 functional. While both the AgCoCl3 and AgMnCl3 structures exhibit half-metallicity, the AgFeCl3 structure shows metallicity. The conductivity and absorption coefficients for both constructions peak in the ultra-violet range and decrease as the energy level increases.