Abstract: The electronic structures of pure and N-doped wurtzite ZnO were calculated using first-principle ultrasoft pseudo-potential approach of the plane wave based upon the density functional theory, and the structure change, bandstructure, density of state, the difference charge density, and the influence of p-type ZnO by H atom and N2 molecule were studied.

Key words: Density functional theory, First-principle, Ultrasoft pseudopotential method, N-doped wurtzite ZnO