A comparative ab initio study of the structural, mechanical, electronic and optical behaviors of ZnO:Ni thin films with nanometer scale

摘要： The electronic and optical properties of undoped and Ni–doped ZnO thin films with nanometer scale have been studied in the wurtzite phase, by first–principle approach. Density functional theory has been employed to calculate the fundamental properties of the films using full–potential linearized augmented plane–wave method. Ni doping was found to reduce the bandgap value of the material. Additionally, DOS effective mass of the electrons was evaluated. It was revealed that the effective mass of the electrons at the bottom of conduction band increased with Ni doping. Decrease of reflectance for thin films with nanometer scale in the UV–vis region was observed. The substitution by Ni decreased the intensity of the peaks, and a red shift was observed in the absorption peak. Moreover, the static dielectric constant, and static refractive index decreased with Ni content. Energy loss function of the modeled compounds was also evaluated. All calculated parameters were compared with the available experimental and other theoretical results.