Structural, electronic and optical properties of RbZrSe3 and CsZrSe3 materials; A theoretical study

Abstract

our study used a density functional theory (DFT) to investigate the properties of two chalcogenide perovskite materials, RbZrSe3 and CsZrSe3, including their structure, electronic, and optical properties. We utilized gradient generalized approximation (GGA) methods to explain Cohen-Sham equations and minimize energy, and ultra-soft-pseudo-potentials plane waves with GGA were implemented in the CASTEP code for our calculations. Our results showed that these materials have bulk modulus ranging from 144GPa to 178GPa in an orthorhombic structure and that both are semiconductors, making them suitable for use in photovoltaic applications. This study opens up prospects for further research on chalcogenide perovskite materials based on selenium (Se).