First-Principles Study on the Effects of Ag Doping and Defect Coexistence on the Photocatalytic Properties of ZnO

Abstract

Abstract: The effects of Ag doping and defect coexistence on the photoelectric properties of ZnO were studied by first-principles method. The calculation results indicate that O-rich condition is beneficial to Ag doping, while O-poor condition has an inhibitory effect. When Ag doping concentration is lower, Ag_Zn is dominant doping model under O-rich or O-poor conditions, and the model is more stable. When Ag doping concentration is higher, Ag_Zn-Ag_Zn is dominant doping model under O-rich condition, and that is Ag_Zn-Ag_i under O-poor condition. Under O-rich condition, it is difficult to introduce the coexistence defect of V_Zn and O_i by Ag doping. V_O is a preferred model under O-poor condition, and it can promote Ag doping to a certain extent. Ag doping reduces the band gap of ZnO. The higher of doping concentration is, the narrower of band gap will be. The defect coexistence of V_Zn, V_O and O_i increase the band gap of Ag doped models. Ag doping and the defect coexistence of V_Zn, O_i all red shift the absorption edge of ZnO to the visible region, which expands the absorption range of ZnO to sunlight. Ag_Zn-V_O is transparent in the visible region. In the low energy region, Ag_Zn-Ag_Zn shows higher optical absorptivity, but the corresponding formation energy is also higher than that of Ag_Zn. V_Zn improves the optical absorptivity of Ag_Zn-V_Zn and Ag_Zn-Ag_Zn-V_Zn in the low energy region. V_O is beneficial to the adsorption of O₂ by ZnO and can produce more H₂O₂ and ·HO. The defect coexistence of V_Zn and V_O both improve the photocatalytic performance of ZnO.

Key words: ZnO, Ag doping, defect coexistence, first-principle, photocatalytic property, photoelectric property

CLC Number:

O649

ZHANG Haifeng, WANG Bin, CHENG Caiping, YI Sijing. First-Principles Study on the Effects of Ag Doping and Defect Coexistence on the Photocatalytic Properties of ZnO[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(11): 2027-2035.

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