First-principles prediction of antimony based XSbF3 (X = Be, Mg, Ca and Sr) fluoroperovskites: An insight into structural, optoelectronic and thermal properties

Abstract

First-principles computations have been carried out to explore the structural, optoelectronic and thermodynamic characteristics of antimony-based fluoroperovskites XSbF3 (X = Be, Mg, Ca, Sr) compounds. The optimized lattice constants of 4.46, 4.60, 4.72 and 4.81 Å are obtained for BeSbF3, MgSbF3, CaSbF3 and SrSbF3 compounds, respectively. The negative values of the binding energy of these compounds advocate that these compounds are structurally and thermodynamically stable. The electronic properties such as band structures, density of states and partial density of states reveal the metallic character of the studied compounds. Various optical and thermal parameters have been discussed in detail. To the best of our knowledge, this is the first theoretical attempt to study the physical properties of XSbF3 (X = Be, Mg, Ca, Sr) fluoroperovskite compounds. The findings of this study yield useful insights into the potential implementation of these compounds for the development of lenses, anti-reflection coatings and other valuable optoelectronic devices.