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Relationship between binding site and pressure dependence for defect-hydrogen complexes in ZnO

Lookup NU author(s): Michael Wardle, Professor Jon Goss, Professor Patrick Briddon

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Abstract

The effect of hydrostatic pressure on local vibrational modes of hydrogen defects in ZnO has been studied by first-principles methods. We find that the sign and magnitude of the frequency shift rate are strongly dependent on the local environment. In the case of isolated hydrogen, the bond centered (BC) and antibonding (AB) configurations lead to positive and negative pressure shifts, in agreement with previous work. However, this result cannot be extended to defect-hydrogen complexes. In general, the sign of the shift does not indicate whether the hydrogen atom is located at a BC or AB site. © 2006 American Institute of Physics.

Publication metadata

Author(s): Wardle MG, Goss JP, Briddon PR

Publication type: Article

Publication status: Published

Journal: Applied Physics Letters

Year: 2006

Volume: 88

Issue: 26

Pages: 261906

ISSN (print): 0003-6951

ISSN (electronic): 1520-8842

Publisher: American Institute of Physics

URL: http://dx.doi.org/10.1063/1.2218303

DOI: 10.1063/1.2218303

Notes: Article no. 261906 3 pages

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