Journal
PHYSICA B-CONDENSED MATTER
Volume 406, Issue 11, Pages 2293-2297Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.physb.2011.03.059
Keywords
Hexagonal boron nitride; Stacking fault; Electronic property
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Funding
- National Natural Science Foundation of China [10874143, 10947165]
- Specialized Research Fund for the Doctoral Program of Higher Education [20070530008]
- Ministry of Education of China [708068]
- Hunan Provincial Education Department [10K065]
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Electronic properties of hexagonal boron nitride (h-BN) with stacking fault have been systematically studied using the first-principles method. The formation energy of a single layer stacking fault in five typical stacking h-BN (AA, AB, AD, AE and AF) ranges from 58 to 55 meV, which indicates that the stacking fault can be easily introduced into the material. Amazingly, we find that as long as AA, AB, AD and AF stacking h-BN with AE-liked stacking fault they are similar to AE stacking with or without stacking fault behaving as quasi-direct or direct semiconductor. We predict that the AE-liked stacking sequence may be the primary reason for the inconsistency between theoretical and experimental reports according to the type of the band gap of h-BN. (C) 2011 Elsevier B.V. All rights reserved.
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