期刊
SOLID STATE COMMUNICATIONS
卷 152, 期 9, 页码 816-820出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ssc.2012.01.034
关键词
Hexagonal boron nitride layer; Intrinsic defect; First-principles calculation
资金
- New Energy and Industrial Technology Development Organization (NEDO) of Japan
The formation energies and transition energy levels of intrinsic defects in hexagonal BN (h-BN) bilayer and monolayer have been studied by first-principles calculations based on density functional theory. Our calculated results predict that excellent intrinsic p-type and n-type conductivities are very difficult to be realized in h-BN bilayer and monolayer. This is because of the high formation energies of acceptor-like defects (>= 4.6 eV) and the rather deep transition energy levels of donor-like defects (>= 2.0 eV). In order to obtain h-BN layers with more efficient p-type and n-type conductivity, extrinsic doping using foreign impurities is necessary. (C) 2012 Elsevier Ltd. All rights reserved.
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