Abstract: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 dop… Show more
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