• 文献标题:   Energy gap of extended states in SiC-doped graphene nanoribbon: Ab initio calculations
  • 文献类型:   Article
  • 作  者:   LIU XS, WU Y, LI ZY, GAO Y
  • 作者关键词:   band structure, energy gap, graphene nanoribbon, densityfunctional theory, spinpolarized edge state
  • 出版物名称:   APPLIED SURFACE SCIENCE
  • ISSN:   0169-4332 EI 1873-5584
  • 通讯作者地址:   Univ Shanghai Sci Technol
  • 被引频次:   2
  • DOI:   10.1016/j.apsusc.2016.12.087
  • 出版年:   2017

▎ 摘  要

The energy gap of extended states in zigzag graphene nanoribbons (ZGNRs) was examined on the basis of density-functional theory. In isolated ZGNRs, the energy gap is inversely proportional to the width of ribbon. It agrees well with the results from the Dirac equation in spin-unpolarized ZGNRs, although the considered ZGNRs have spin-polarized edges. However, the energy gap in SiC-doped ZGNRs cannot be modeled by effective width approximation. The doping also lifts the spin-degenerate of edge states and results in a metallic-like band structure near the Fermi level in SiC-doped ZGNRs. Our calculations may be helpful for understanding the origin of the reported single-channel ballistic transport in epitaxial graphene nanoribbons. (C) 2016 Elsevier B.V. All rights reserved.