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Optical and Electronic Properties of Wurtzite Structure Zn1−xMgxO Alloys

Optical and electronic properties of Zn1−xMgxO 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 Zn1−xMgxO (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 Zn0.75Mg0.25O. Therefore, the theoretical results show that Zn1−xMgxO ternary alloys are potential candidates for optoelectronic materials, especially for UV photon emitters and detectors.