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First-principles study of the diffusion of hydrogen in ZnO

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


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Zinc oxide, a wide-gap semiconductor, typically exhibits n-type conductivity even when nominally undoped. The nature of the donor is contentious, but hydrogen is a prime candidate. We present ab initio calculations of the migration barrier for H, yielding a barrier of less than ∼0.5eV. This indicates isolated hydrogen is mobile at low temperature and that thermally stable H-related donors must logically be trapped at other defects. We argue this is also true for other oxides where H is a shallow donor. © 2006 The American Physical Society.

Publication metadata

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

Publication type: Article

Publication status: Published

Journal: Physical Review Letters

Year: 2006

Volume: 96

Issue: 20

ISSN (print): 0031-9007

ISSN (electronic): 1079-7114

Publisher: American Physical Society


DOI: 10.1103/PhysRevLett.96.205504

Notes: Article no. 205504 4 pages


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