Electronic structure and linear optical properties of Sr2CdWO6 through Modified Becke–Johnson potential

Abstract

The electronic structure and optical properties of Sr2CdWO6 in both monoclinic (at room temperature) and tetragonal (at 1105K) phases have been investigated using density functional theory. The indirect band gap of the material is measured at room temperature using UV–visible spectroscopy and found to be of 5.55eV. The calculated band gap energy of 3.05eV for monoclinic phase is found to be less than the experimentally obtained band gap. The calculated band gap energy in tetragonal phase is found to be of 3.44eV. The band gap values for both the phases are significantly improved by the application of modified Becke–Johnson (mBJ) potential. The real and imaginary parts of the optical dielectric function, electron energy loss spectrum and the optical reflectivity are calculated. The interband contributions to the optical properties have been analyzed using its electronic band structure. This comprehensive theoretical study of the optoelectronic properties predicts that this material can effectively be used in optical devices.