• 文献标题:   Graphene-like BN allotropes: Structural and electronic properties from DFTB calculations
  • 文献类型:   Article
  • 作  者:   ENYASHIN AN, IVANOVSKII AL
  • 作者关键词:  
  • 出版物名称:   CHEMICAL PHYSICS LETTERS
  • ISSN:   0009-2614 EI 1873-4448
  • 通讯作者地址:   Russian Acad Sci
  • 被引频次:   17
  • DOI:   10.1016/j.cplett.2011.04.081
  • 出版年:   2011

▎ 摘  要

Using the density-functional-based tight-binding (DFTB) method a systematic study of comparative stability, structural and electronic properties for six various monolayered allotropes of graphene-like BN (so-called white graphene), which are composed of alternant B-N bonds and include the atoms of different hybridization types (sp(2), sp(2) + sp(1), and sp(2) + sp(3)) was performed. All these allotropes are found to be less stable, than white BN graphene, though, preserving their integrity during molecular-dynamics simulations. Independing on the hybridization type the BN structures considered here are semi-conducting with smaller band gaps, than white BN graphene. (C) 2011 Elsevier B.V. All rights reserved.