Abstract: The first-principles with pseudopotentials method based on the density functional theory was applied to calculate the geometric structure, the formation energy of impurities and the electronic structure of Ag-related defects in Ag-doped ZnO. The results indicated that Ag substituting on Zn site behaved as an acceptor. In Ag-doped ZnO, Zni-AgZn and Oi-AgZn complexes are the most possible complex defect, and Oi can improve the stability and solubility of AgZn defects.

Key words: The first-principles with pseudopotentials method based on the density functional theory was applied to calculate the geometric structure, the formation energy of impurities and the electronic structure of Ag-related defects in Ag-doped ZnO. The results indicated that Ag substituting on Zn site behaved as an acceptor. In Ag-doped ZnO, Zni-AgZn and Oi-AgZn complexes are the most possible complex defect, and Oi can improve the stability and solubility of AgZn defects.