DFT study of the structural, elastic and optoelectronic properties of Cu-based cubic halide-perovskites ACuF3 (A = Mg and Ca)

Abstract

Copper based halide-perovskites ACuF3 (A = Mg and Ca) have been studied for potential application as an electrode material. Structural, electronic, elastic and optical properties of these compounds are investigated by utilizing the wien2k code within density functional theory. Structural study reveal that both compounds have stable and cubic perovskite structure with optimized lattice constants 4.07 Å and 4.15 Å having space group pm-3m 221. Electronic analysis reveals that both compounds have metallic nature. Through IR-Elast package the elastic constants are evaluated and by utilizing these constant various elastic parameters like bulk modulus, shear modulus, Kleinman parameter, Anistropic factor are analyzed. Both compounds are found to be mechanically stable with ductile nature. Furthermore, the various optical parameters such as dielectric function, refractive index, optical conductivity, reflectivity and absorption coefficient are studied. The seebeck coefficient, electrical conductivity and electronic thermal conductivity are studied through BoltzTrap. The study reveals that MgCuF3 and CaCuF3 can be potential candidates for electrode materials.