Study on electron state density and optical properties of IIIA main group element-doped ZnO

Abstract

The electronic structures and optical properties of pure ZnO and IIIA group elements Al-, Ga- and In-doped wurtzite ZnO are studied by using first-principles plane density of states pseudopotential method based on the density functional theory. Considering the difference between doped and undoped situation, the band structure, total/partial wave density and dielectric function, refractive index, reflectivity, absorption spectrum and loss function are investigated. The results show that all the three doped elements transform the pure ZnO into [Formula: see text]-type direct band gap semiconductor materials, and the band gap becomes smaller and smaller with the enhancement of the gold property of the doped elements. In addition, it is found by comparison that Al doping has the highest conductivity. In the visible light region, Ga-doped ZnO has a good transmittance and is an ideal transparent conductive material. In-doped ZnO has higher absorption rate and emission rate, and has a great application prospect in ultraviolet protection. The results have a positive reference value for IIIA main group elements in ZnO doping design.