期刊
PHYSICS LETTERS A
卷 374, 期 34, 页码 3546-3550出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.physleta.2010.06.044
关键词
ZnO; p-Type; Nitrogen molecule; First-principles
资金
- National Natural Science Foundation of China (NSFC) [50902004]
- China's Ministry of Science and Technology (MOST)
- Hong Kong's NSFC/RGC [N HKUST615/06]
Recently, N-2 molecule was reported to induce localized states in the band gap and trap two holes in ZnO. In this Letter, the detailed mechanism for the formation of N-2 molecule in high temperature annealing process in ZnO was investigated based on density-functional theory. By analyzing the interactions between N-related defects, we found that the nitrogen molecule would form by the binding of two interstitial nitrogen atoms. Interstitial oxygen facilitated the formation of N-2 by kicking out No to interstitial site. The formation of nitrogen molecule in ZnO would cause low doping efficiency and degeneration of the p-type in annealing process. Our results could explain the recently reported formation of N-2 molecule in high temperature annealing process in N-doped ZnO. Appropriate annealing conditions were suggested in order to get p-type ZnO. (C) 2010 Elsevier B.V. All rights reserved.
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