Electronic and Optical Properties of Transparent Conducting Perovskite SrNbO3: Ab Initio Study

The perovskite material strontium niobium oxide, also known as SrNbO3 (SNO), has good transparency and conductivity in the visible and near-ultraviolet spectrums. It is also widely used for electron transport, visible light absorption, and near-infrared plasmonics. High dielectric k values in SNO ultra-thin films are significant for applications like alternate gate dielectric in a variety of electronic device applications. We conducted ab initio (first-principle) analyses on several aspects of its electrical and optical characteristics using the widely used WIEN2k package, taking into account the aforementioned facts, popularity, and benefits in the optoelectronics arena. Utilizing a crystallographic information file (CIF), which crystallizes into a cubic lattice, the optimized crystal structure of SrNbO3 was discovered. The electrical properties are studied using Perdew-Burke-Ernzerhof (PBE) functionals, for the band structure and density of states (DOS), using generalized gradient approximation (GGA). Here, the material’s electronic band gap and total spin magnetic moment have been calculated, showing that the material is non-magnetic and has zero bandgaps revealing metallic character in bulk form at room temperature. From a physics standpoint, optical properties are computed, examined, and analyzed.