The First Principle Investigation for the Structural and Optoelectronics Properties of Tetragonal Compound CaCN2

Abstract

Abstract The present study deals with the structural, electronic and optical properties of CaCN2 ternary compound. For the computation of structural, electronic and optical properties of the CaCN2, the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA) exchange correlation within the framework of density functional theory as available in Wien2k code is used. Wien2k code is based on full potential linearized augmented plane wave method. The electronic properties are investigated in terms of energy band structure, partial and total density of states. Our investigation reveals the direct band gap nature of CaCN2 with band gap of 1.66 eV. The optical behaviour CaCN2 is explained through dielectric tensor, absorption, reflection and refraction spectra which show the utility of this compound in photovoltaic applications.