First-principles calculation of (Al,Ga) co-doped ZnO

In this study, we present the results of (Al,Ga) co-doped ZnO at various concentrations of Ga using the Density Functional Theory (DFT) within the Full Potential Linearized Augmented Plane Wave (FP-LAPW) formalism. The results are compared to pure and Al or Ga doped ZnO. The optimized structural parameters show that co-doping ZnO at low concentration of Al and Ga don't destruct the structure hexagonal of ZnO. The changes of these parameters are in good agreement with experimental data. The results of calculated electronic structure show that (Al,Ga) co-doped ZnO is a n type semiconductors, and a band gap expansion after co-doping. On the basis of the investigation of optical properties, we find out that the transmittance has been enlarged after co-doping. In the same way, the electrical conductivity has been improved. This study has also allowed us to determine the range of Ga and Al concentrations to have promising transparent conductive oxides, which will be interesting for optoelectronic device applications. (C) 2019 Elsevier B.V. All rights reserved.