The first-principle and electronic density functional theory is applied as the theoretical basis for the studies on crystal geometric struc-ture, internal electronic structure and optical properties of Ni doped ZnO by calculation. The forming reasons of geometric structure, internal electronic structure and optical properties were mutually analyzed by the structure chart, energy band diagram and optical absorption curve. The analysis of graphs showed that the Ni doping made the valence band of ZnO move up, the forbidden band width be less than the pure ZnO and the red shift of light absorption curve occur, and it improved the utilization rate of visible light for ZnO. The results could be a basis for the further study on Ni doped ZnO experiment.
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