Hydrogen in Ag-doped ZnO: Theoretical calculations

作者：He H Y^*; Hu J; Pan B C

来源：Journal of Chemical Physics, 2009, 130(20): 204516.

DOI：10.1063/1.3146793

• bonds (chemical)
• carrier density
• density functional theory
• dissociation
• hydrogen
• II-VI semiconductors
• phonons
• semiconductor doping
• silver
• vibrational modes
• wide band gap semiconductors
• zinc compounds

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.

• 出版日期2009-5-28
• 单位中国科学技术大学