First-principle Insight into Structural, Electronic, Optical and Elastic Properties of AgXF3 (Cr, Zr) Halide Perovskite Materials for Application of Reflective Coating

A new group of halides AgXF3 (X = Cr, Zr) compounds having perovskite structures were studied via the first principle approach supported on DFT, coded within WEIN2K and their properties were extensively investigated. Both AgCrF3 and AgZrF3 materials were confirmed to have the stability in the cubic structures because of having the Gold-Schmidt tolerance factor values in the range of stability. The band-gap information of all these materials were gathered by using the method of the modified Becke-Johnson potential. The metallic nature was found for the studied materials. The material AgCrF3 showed the greater tendency to restrain both the alteration in shape as well as in volume. Both AgXF3 and AgXF3 materials the showed nature of ductility, which was confirmed from both the Poisson’s ratio and Pugh’s ratio calculations and also the ionic nature of bonding was detected for all the studied materials. Moreover, the high optical reflectivity for both compounds are found. The obtained metallic nature and high optical reflectivity make them appropriate for electrode material and reflective coating.