First-principles study on the effects of different valence VZn and Ag doping with Hi co-existence on the magnetism and photocatalysis of ZnO

In vacuum environment, metal organic chemical vapor deposition (MOCVD) method was used in experiments, with Ag doping and cation vacancy (VZn) doping in ZnO, where unintentional Hi cannot be avoided. However, studies on the effect of H interstitial physical properties are few. In this study, first-principles generalized gradient approximation plane-wave ultra-soft pseudopotential GGA + U approach within the frame of DFT is used to study the influences of VZn and Ag doping in different valencies with Hi on the magnetism and photocatalysis of ZnO.Under O-rich conditions, Zn34Ag2+HiO36(VZn0 ) has the best thermodynamic stability. Researches showed that Zn34Ag1+O36(VZn0 ) has a 2 & mu;B magnetic moment, and magnetism is mainly generated by the roving electrons (O-) using the VZn as medium. Photocatalysis increases with the increase of Ag valence state. Especially, Zn34Ag2+HiO36(VZn0 ) has a relatively long electronic lifetime of 5.35 x 10-12 s, the strongest visible light absorption ability, relatively high carrier activity and relatively strong reduction ability.