Structural, electronic, and optical study of Zn: MgO compositions by computational and experimental approach

Abstract

In the current study, the electronic, optical, thermoelectric, and Structural properties of Mg1−xZnxO composition have been investigated. The density of states of MgO showed the predominant contribution of Mg-s and O-p orbitals, while for Zn-doped MgO, density of states spectra exhibited strong hybridization among O-p, Mg-s, and Zn-d orbitals. The reduction in band gap with the increase of Zn doping in the MgO host matrix was observed. The thermoelectric properties of pure and Zn-doped MgO samples were measured by utilizing the Boltztrap package. Structural studies showed that the thin films possess the single phase crystalline cubic structure, which retained its stability after Zn incorporation. The results demonstrated that Zn doping into MgO reduced the optical band gap and enhanced the optical properties. The current research focus indicates that Zn-doped MgO thin films with enhanced optical and thermoelectric properties could be potential choices for optoelectronic and thermoelectric applications.