Study on Band Structure and Spectrum of Mg _x Zn_1–x O Based on First Principles

In order to understand the band features and spectral characteristics of Mg _x Zn_1–x O as well as its main crystal face in detail, we present here the numerical simulation of the electronic structures of Mg _x Zn_1–x O superlattice and its main crystal face. The simulations are based on the first principles under the Perdew-Burke-Ernzerh of general gradient approximation in density functional theory using two plane wave pseudo potential and Materials Studio software. The results indicate that Mg doping could bring the 4s electrons of Zn in ZnO into high energy end and that the band gap has a near-linear variation with increasing Mg content. The peaks of Raman spectra and infrared spectra of doping Mg _x Zn_1–x O undergo a blue shift. The band gaps of different crystal face for Mg _x Zn_1–x O also near-linearly increase with increasing component ratio x of Mg, whose value is greater than that of the Mg _x Zn_1–x O superlattice. The computation results are consistent with the experiments which revealed great promises for the development of Mg _x Zn_1–x O nano-thin film semiconducting material in optoelectronic technology.