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Doping by large-size-mismatched impurities: the microscopic origin of arsenic- or antimony-doped p-type zinc oxide

Based on first-principles calculations, a model for large-size-mismatched group-V dopants in ZnO is proposed. The dopants do not occupy the O sites as is widely perceived, but rather the Zn sites: each forms a complex with two spontaneously induced Zn vacancies in a process that involves fivefold As...

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Bibliographic Details
Published in:Physical review letters 2004-04, Vol.92 (15), p.155504-155504, Article 155504
Main Authors: Limpijumnong, Sukit, Zhang, S B, Wei, Su-Huai, Park, C H
Format: Article
Language:English
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Summary:Based on first-principles calculations, a model for large-size-mismatched group-V dopants in ZnO is proposed. The dopants do not occupy the O sites as is widely perceived, but rather the Zn sites: each forms a complex with two spontaneously induced Zn vacancies in a process that involves fivefold As coordination. Moreover, an As(Zn)-2V(Zn) complex may have lower formation energy than any of the parent defects. Our model agrees with the recent observations that both As and Sb have low acceptor-ionization energies and that to obtain p-type ZnO requires O-rich growth or annealing conditions.
ISSN:0031-9007
1079-7114
DOI:10.1103/PhysRevLett.92.155504