Correlations between green luminescence efficiency, intrinsic defects and co-doping Cl and S in ZnO phosphors

摘要

First-principles pseudo-potential approach on complete zinc oxide (ZnO), vacant O (ZnO∶Vo), vacant Zn (ZnO∶VZn), interstitial Zn (ZnO∶Zni), chloride (Cl) and sulfur (S) co-doped defective ZnO (ZnO∶ClSVZn, ZnO∶ClSZni) reveal that Vo is a shallow donor dopant which has nothing to do with green emission. VZn and Zni both induce green emission recombination levels in the gap. When Cl and S co-dope in defective ZnO, they will enhance the green emission luminescence intensity, because they can promote the formations of VZn and Zni defects.