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Title: Structural and electronic properties of h-BN
Authors: Liu, L. 
Feng, Y.P. 
Shen, Z.X. 
Issue Date: Sep-2003
Citation: Liu, L.,Feng, Y.P.,Shen, Z.X. (2003-09). Structural and electronic properties of h-BN. Physical Review B - Condensed Matter and Materials Physics 68 (10) : 1041021-1041028. ScholarBank@NUS Repository.
Abstract: Effects of stacking behavior of hexagonal basal layers to the structural stability and electronic properties of h-BN were investigated thoroughly using first-principles calculations based on the density-functional theory local-density approximation. Three of five possible h-BN structures with "good" stacking were found to be stable or substable. Considering that intrinsic stacking fault exist in real h-BN crystals which results in mixed stacking behavior, the experimentally observed large interlayer spacing of structures with stacking disorder such as PBN and t-BN can be understood. A substable structure with a direct band gap of about 3.395 eV was predicted. The existence of this substable structure and related intrinsic stacking fault in real h-BN explains the discrepancy in the nature of the band gap and the large variation in the observed band-gap values of h-BN.
Source Title: Physical Review B - Condensed Matter and Materials Physics
ISSN: 01631829
Appears in Collections:Staff Publications

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