A computational insight of electronic and optical properties of Cd-doped BaZrO3

Abstract

First principles calculations are carried out to explore the structural, electronic and optical properties of Pure and Cd-doped BaZrO3, an oxide-based perovskite material. To investigate these properties, Ultra-soft pseudo-potential (USP) is used as incorporated in Cambridge Serial Total Energy Package (CASTEP). In this system, the generalized gradient approximation (GGA) proposed by Perdew-Burke Erzenhoff (PBE) is used for exchange correlation potential. Cadmium (Cd) doping at Ba-site is more favorable as compare to Zr-site because new gamma points occurred which not only affects the electronic structure of the BaZrO3 but also reduces the band gap from 3.127eV to 1.326eV and a transformation from indirect to direct band gap occurred. After doping, Fermi level shifted towards valance band which exhibits the characteristic of p-type semiconductor material. In optical properties, the absorption spectrum, refractive index (2.73), dielectric constants, reflectivity and energy loss function of the doped in comparison with pure material is presented. It has good optical response in UV region. The doping changes the optical behavior of BZO drastically thus making this material more effective for optoelectronic applications.