Study on Band Structure and Spectrum of MgxZn1-xO Based on First Principles

In order to understand the band features and spectral characteristics of MgxZn1_O-x as well as its main crystal face in detail, we present here the numerical simulation of the electronic structures of MgxZn1-xO 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 MgxZn1-xO undergo a blue shift. The band gaps of different crystal face for MgxZn1-xO also near-linearly increase with increasing component ratio x of Mg, whose value is greater than that of the MgxZn1-xO superlattice. The computation results are consistent with the experiments which revealed great promises for the development of MgxZn1-xO nano-thin film semiconducting material in optoelectronic technology.