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.
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