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Electronic structures and optical properties of IIIA-doped wurtzite Mg0.25Zn0.75O

The energy band structures, density of states, and optical properties of IIIA-doped wurtzite Mg0.25Zn0.75O (IIIA = Al, Ga, In) are investigated by a first-principles method based on the density functional theory. The calculated results show that the optical bandgaps of Mg0.25Zn0.75O:IIIA are larger than those of Mg0.25Zn0.75O because of the Burstein—Moss effect and the bandgap renormalization effect. The electron effective mass values of Mg0.25Zn0.75O:IIIA are heavier than those of Mg0.25Zn0.75O, which is in agreement with the previous experimental result. The formation energies of MgZnO:Al and MgZnO:Ga are smaller than that of MgZnO:In, while their optical bandgaps are larger, so MgZnO:Al and MgZnO:Ga are suitable to be fabricated and used as transparent conductive oxide films in the ultra-violet (UV) and deep UV optoelectronic devices.