Effect of magnesium doping on band gap and optical properties of SrZrO3 perovskite: A first-principles study

In this paper we present the First-principles calculations, established on the density functional theory (DFT) by using generalized gradient approximation (GGA) and ultra-soft pseudo-potential (USP), study to investigate Magnesium (Mg) doping outcome on the different properties of SrZrO₃. The impacts on electronic structure and hence optical properties from Mg-doping have been explored and are reviewed in detail by implementing the conception of TDOS and PDOS. Replacement of Strontium (Sr) atom by Mg tunes the electronic band structure quite significantly with the emergence of new states at Gamma point. Due to this SrZrO3 indirect band gap is transformed to the direct one for Mg-doped SrZrO₃. The density of states for Mg-doped in SrZrO₃ relocate themselves at slightly lower energies and there is strong interaction between Mg-atom and its surrounding atoms is observed. Furthermore, at the conduction band bottom and partial density of states of SrZrO₃ change appreciably and hence we conclude that the electronic band structure is affected by Mg-doping. The optical properties of the un-doped and doped SrZrO₃ are investigated and are correlated with electronic structure. The enormous variation in optical properties and band gap (i.e indirect to direct) by doping of Mg declares this material as attractive contender for optoelectronic materials.