Study of the perovskites CaZrO3-xSx (x=0, 1, 2 and 3) for photovoltaic applications

Abstract

In this work, we present the calculations for the structural, electronic and optical properties of simple perovskites CaZrO3-xSx (x = 0, 1, 2 and 3) using density functional theory (DFT) with GGA-PBE as implemented in ABINIT package. The crystal structure of CaZrO3-xSx (x = 0,1,2 and 3) compound changes with the change of x value. The calculated electronic properties revealed the indirect semiconducting behavior of CaZrO3-xSx (x = 0, 1, 2 and 3) perovskites. However, the indirect band gap value Eg (R-Γ) drops from 3.36 to 0.48 eV when the parameter “x" increases from 0 to 3. In any case, the optical parameters such as dielectric constant ε(ω), reflectivity R(ω), refractive index n(ω), absorption coefficient α(ω), extinction coefficient k(ω), energy-loss function L(ω), and optical conductivity σ(ω), are also investigated. As results, it can be deduced that CaZrO2S and CaZrOS2 materials have the promising optoelectronic devices in photovoltaic applications.