Investigation of electronic and optical properties of wurtzite MgZnO using GGA plus 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 increase linearly with increasing Mg mole fraction from 0 to 31.25% which is also quantitatively consistent with the previous experimental results. In addition, the electron effective masses of investigated MgxZn1-xO structures are calculated. The electron effective masses of investigated structures show an increment linearly with increasing Mg mole fractions. The optical results show that the absorption edges of the structures move toward the higher energies region as the Mg mole fractions increase.