期刊
SOLID STATE COMMUNICATIONS
卷 147, 期 5-6, 页码 194-197出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ssc.2008.05.027
关键词
semiconductors; impurities in semiconductors; electronic band structure
Zr mono-doped and (Zr, N) co-doped ZnO are investigated by the first-principles calculations. It is found that Zr prefers to substitute Zn site under most growth conditions. The passive (N-Zr-N) complexes create a fully Occupied impurity band above the valence-band maximum (VBM) of ZnO, which helps p-type conductivity by reducing the ionization energy, consistent with a new approach to overcome the doping asymmetry [Y.F. Yan, J.B. Li, S.H. Wei, and M.M. Al-Jassim, Phys. Rev. Lett. 98 (2007) 135506]. In comparison with (Ga, N) co-doping, (Zr, N) is found to be probably better dopants to push p-type conductivity in ZnO through the new approach with easier formation of the passive impurity band. (c) 2008 Elsevier Ltd. All rights reserved.
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