Investigation of electronic and optical properties of wurtzite MgZnO using GGA + U formalism

In this study, the electronic and optical properties of wurtzite MgxZn1−xO structures for different Mg mole fractions (x) are studied using Density Functional Theory (DFT). In calculations, the generalised gradient approximation (GGA + U) formalism is used with the Hubbard parameters (U) are applied to Zn-3d and O-2p electrons of ZnO. The calculated electronic band structures show that the band gap energies of the investigated structures...