Theoretical Study of H Diffusion Behavior and the Vibrational Properties of Li−H Complexes in ZnO

First-principles calculations are carried out to investigate the diffusion behavior of H in Li-doped ZnO and the vibrational properties of the Li−H complexes in ZnO. It is found that a Li−H complex in ZnO can form easily through H diffusion by overcoming an energy barrier of less than 0.5 eV, and th...

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Bibliographic Details
Published in:Journal of physical chemistry. C 2009-07, Vol.113 (26), p.11381-11384
Main Authors: Hu, J, He, H. Y, Pan, B. C
Format: Article
Language:English
Subjects:
C: Energy Conversion and Storage
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Summary:First-principles calculations are carried out to investigate the diffusion behavior of H in Li-doped ZnO and the vibrational properties of the Li−H complexes in ZnO. It is found that a Li−H complex in ZnO can form easily through H diffusion by overcoming an energy barrier of less than 0.5 eV, and the dissociation of the Li−H complex requires activation energies of 1.10−1.35 eV. Moreover, the H atom can hop between two Li−O bonds in the basal plane of the hexagonal lattice, with an activation energy of about 0.32 eV only. In addition, the vibrational frequencies are evaluated for the cases of H locating at the ground state site and the second-lowest energy site, from which we find local vibrational modes within the 270−400 cm− 1 range relevant to the Li−H complex, and local vibrational modes within the 600−750 cm− 1 range relevant to the O−H and Li−O bonds. These typical modes may serve as additional indicators of the existence and configurations of the Li−H complex in ZnO, like the O−H stretch modes reported in experimental studies.
ISSN:1932-7447
1932-7455
DOI:10.1021/jp8110106