Effects of Zn Atomic Location on Electronic Structure of ZnO

he systematic trends of structural and electronic properties of ZnO depending on the varied Zn atomic location in the zaxis were studied by the planewave pseudopotential density functional theory (DFT) method with the generalized gradient approximation (GGA) and Perdew Wang (1991) basis for the exchangecorrelation potential. The optimized lattice parameters and equilibrium structure are in good agreement with available theoretical values and experimental data. The predicted ZnO crystal structure and properties dependence on Zn atomic sites were studied for the first time. Our results show that the ZnO lattice will be distorted as Zn atom moves to different location in the zaxis; furthermore, analysis of calculated results, comprising of energy band, density of state (DOS), electronic density, Mulliken charge population etc., show that the bond length of Zn—O will be decreased due to the increased Zn atomic location in the zaxis （0 to 0.1）, and in the energy range of -8.0 to -0.5 eV, the interaction seems stronger as the stronger hybridized caused by the 3d electron of Zn and 2p electron of O, as the result of the changed Zn atomic location from 0 to 0.1, the resulted partial electrons of 2p of O atom will be shifted to the lower zone and the energy gap will be broadened.