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In this paper, the electronic structure and photo-electric properties of N and Fe co-doped ZnO systems have been studied by using Density functional theory method. The results show that the formation energy of ZnO-N, ZnO-Fe, ZnO-N-Fe and ZnO-N-2Fe systems decreases in turn, the doping is easier to realize. Compared with the ZnO system, the activity of ZnO-Fe, ZnO-N-Fe and ZnO-N-2Fe systems increases in turn, the band gap of ZnO-N and ZnO-N-2Fe systems decreases, and the electron transition is easier in the doped system. The peak of the dielectric function shifts to the left, the absorption of the electron to the photon increases obviously, and the absorption spectrum appears red shift. It can be concluded that the electronic structure and optical properties of ZnO are greatly affected by the single and co-doping of N and Fe, which provides a theoretical basis for the further study.

First-principles study on electronic structure and optical properties of N-Fe co-doped ZnO