Critical conditions for the formation of p-type ZnO with Li doping

The stability of Li dopants in ZnO is studied first-principles calculations with electric dipole correction. The formation energies of substitutional Li (Li ), interstitial Li (Li ) and the Li + Li complex are calculated in large supercells and the results are extrapolated to the limit of an infinit...

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Veröffentlicht in:	RSC advances 2018-01, Vol.8 (54), p.30868-30874
Hauptverfasser:	Jin, Mingge, Li, Zhibing, Huang, Feng, Xia, Yu, Ji, Xu, Wang, Weiliang
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry Electric dipoles First principles Free energy Heat of formation Mathematical analysis Partial pressure Zinc oxide
Online-Zugang:	Volltext
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