Enhancing the optoelectronic and mechanical response of MgXCl3 (X = Rb, Cl) for advance energy conversion applications

Abstract

Using the wien2k package in DFT, the structural, elastic, electrical, and optical characteristics of MgXCl3 (X = Rb, Ca) were investigated. Structural analysis confirmed the stability of these compounds and revealed that they possessed a cubic structure with the space group of pm-3m 221. The electronic properties of the compounds were analyzed using band structure and density of states (DOS) calculations, revealing their semiconducting nature. To investigate the elastic properties, we examined the elastic constants, anisotropy factor, Pugh ratio, Poisson ratio, and bulk modulus. The ductility of these compounds is indicated by Pugh’s ratio, whereas their ionic behavior is inferred from the Cauchy pressure. Optical parameters, including the dielectric function, refractive index, extinction coefficient, reflectivity, optical conductivity, and absorption coefficient, were calculated over an energy range of 0 to 10 eV. This comprehensive study showed that these compounds have significant potential for use in optoelectronic devices.

Keywords: Mg-based perovskite, Win2k, DFT, Optoelectronic, Phonon