Ab inito study of Ag-related defects in ZnO

摘要

Using first-principles calculations, we investigated the structure and electronic properties of Ag-related defects in ZnO. The calculation results indicate that Ag_(zn) behaves as acceptor. Simultaneously, by comparing the formation energy and electronic structure of Ag-related defects in ZnO, O_i-Agz_n behaves as acceptor in Ag-doped ZnO and it is better to gain p-type ZnO. However, H_i-Agz_n complex has the lowest formation energy. Thus, the formation of the other point defects is greatly suppressed by the formation of H_i in Ag-doped ZnO. Moreover, the H atoms can be easily dissociated from hydrogen-passivated complexes by post-annealing at moderate temperatures, thus, codoping Ag with H may be a good method to achieve p-type in Ag-doped ZnO.