The mechanism of Li, N dual-acceptor co-doped p-type ZnO |
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Authors: | X-Y Duan R-H Yao Y-J Zhao |
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Institution: | (1) School of Physics, South China University of Technology, Guangzhou, 514640, P.R. China |
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Abstract: | The formation of single defects and defect complexes are investigated in Li, N co-doped ZnO by the first-principles plane
wave method with projector augmented wave (PAW) pseudo-potential technology. We find that: (i) p-type conductivity could be
achieved in single Li doped ZnO under an O-rich condition, since the formation energy of LiZn acceptor is much lower than the interstitial Lii; (ii) the dual-acceptor complex LiZn-NO is unlikely to form, and the good p-type conductivity is mainly attributed to the LiZn acceptor, even in Li, N co-doped ZnO; (iii) the additional introduction of N may help compensate the single Lii donor defects under certain growth conditions, but its role in the p-type conductivity in ZnO remains to be clarified.
PACS 71.15.Mb; 73.61.Ga; 71.15.Nc; 71.20.Nr; 71.55.Gs |
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