Optical and Electronic Properties of Wurtzite Structure Zn_1−xMg_xO Alloys

Optical and electronic properties of Zn_1−xMg_xO ternary alloys of wurtzite structure are calculated by using first−principles based on the framework of generalized gradient approximation to density functional theory with the introduction of the on-site Coulomb interaction. The use of the U parameter on Zn−3d and O−2p orbits is obviously crucial, which can improve the GGA to predict the electronic properties and bandgap of the Zn_1−xMg_xO (0≤x≤0.25) system reasonably. It is further demonstrated that the bandgap widens with an increasing Mg concentration from 3.217 eV of ZnO to 3.877 eV of Zn_0.75Mg_0.25O. Therefore, the theoretical results show that Zn_1−xMg_xO ternary alloys are potential candidates for optoelectronic materials, especially for UV photon emitters and detectors.