Study of La Doping on the Electronic Structure and Magneto-Optical Properties of ZnO by GGA+U Method

Abstract

Based on the density functional theory, the effect of rare-earth La doping at different concentrations on the electronic structure, optical properties, and magnetic properties of ZnO was calculated by using the GGA+U method under the condition of spin polarization. The calculation results show that the cell of a La-doped ZnO system is distorted, resulting in a formation energy less than zero, in which case it is easy to dope. After La doping, the band gap narrows, the Fermi level enters the conduction band, and the excess carriers induced by La atoms degenerate to form n-type degenerate semiconductor materials. In the visible light region, a blue shift in the optical absorption edge of the La-doped ZnO system causes an increased average static dielectric constant, stronger polarization ability, stronger binding ability on charges, and the photoconductivity of the doped ZnO system is improved. The magnetic moment of the La-doped ZnO system is zero, so it is not magnetic.