Journal
SOLID STATE COMMUNICATIONS
Volume 152, Issue 19, Pages 1817-1820Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ssc.2012.07.022
Keywords
Boron nitride; Band gap; DFT; GW method
Categories
Funding
- National Natural Science Foundation of China [10804018]
- State Key Development Program of Basic Research of China [2011CB606403]
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Geometry optimizations are performed for three polytypes of h-BN using density functional theory with dispersion correction for the van der Walls interaction. Quasiparticle band structure calculations are carried out to solve the controversy on band gap type of h-BN. Band energies are corrected by GW method. The h-BN with Bk structure has an indirect band gap of 5.840 eV. Two kinds of h-BN polytypes are shown to be mechanically stable and have quasi-direct band gap type. (C) 2012 Elsevier Ltd. All rights reserved.
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