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1020751 
Journal Article 
Doping by large-size-mismatched impurities: the microscopic origin of arsenic- or antimony-doped p-type zinc oxide 
Limpijumnong, S; Zhang, SB; Wei, SH; Park, CH 
2004 
Physical Review Letters
ISSN: 0031-9007
EISSN: 1079-7114 
92 
15 
155504 
English 
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. 
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