First-principles study of the optical properties of ZnO doped with Al, Ni

The lattice structure, band structure, density of state and optical properties of pure ZnO, Al, Ni doped ZnO and Al-Ni codoped ZnO were calculated by first-principles method respectively. The results reveal that the imaginary part of the dielectric function of pure ZnO and Al-ZnO, Ni-ZnO, （Al,Ni）-ZnO have an obvious difference in the low energy range, but are similar in the high energy range. As to the optical properties, the absorption coefficient and reflectivity of Al-ZnO are much smaller than Ni-ZnO, which means a higher transmissivity in the visible light range. Especially, compared with Al, Ni doped ZnO, （Al,Ni）-ZnO has a significant change in the optical properties.