title: Hydrogen in Ag-doped ZnO: theoretical calculations.
abstract: Based on density functional theory calculations, we systematically investigate the behaviors of a H atom in Ag-doped ZnO involving the preference sites, diffusion behaviors, the electronic structures, and vibrational properties. We find that a H atom can migrate to the doped Ag to form a Ag-H complex by overcoming energy barriers of 0.3-1.0 eV. The lowest-energy site for H location is the bond center of a Ag-O in the basal plane. Moreover, H can migrate between this site and its equivalent sites with energy cost of less than 0.5 eV. In contrast, dissociation of such a Ag-H complex needs energy of about 1.1-1.3 eV. This implies that the Ag-H complexes can commonly exist in the Ag-doped ZnO, which have a negative effect on the desirable p-type carrier concentrations of Ag-doped ZnO. In addition, based on the frozen phonon calculation, the vibrational properties of ZnO with a Ag-H complex are predicted. Some new vibrational modes associated with the Ag-H complex present in the vibrational spectrum of the system.
authors.affiliation: Department of Physics and Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China. hyhe@ustc.edu.cn
authors.forename: H Y
authors.initials: HY
authors.lastname: He
authors.forename: J
authors.initials: J
authors.lastname: Hu
authors.forename: B C
authors.initials: BC
authors.lastname: Pan