• 文献标题:   Role of nitrogen distribution in asymmetric Stone-Wales defects on electronic transport of graphene nanoribbons
  • 文献类型:   Article
  • 作  者:   ZENG H, ZHAO J, WEI JW, XU DH
  • 作者关键词:   ab initio calculation, electronic transport in graphene, graphene, substitutional doping
  • 出版物名称:   PHYSICA STATUS SOLIDI BBASIC SOLID STATE PHYSICS
  • ISSN:   0370-1972 EI 1521-3951
  • 通讯作者地址:   Yangtze Univ
  • 被引频次:   3
  • DOI:   10.1002/pssb.201147371
  • 出版年:   2012

▎ 摘  要

The authors performed first principles calculation to investigate the influences of nitrogen dopant distribution in the asymmetric StoneWales (SW) defect on the electronic transport of zigzag-edged graphene nanoribbon (ZGNR). The stability of doped configurations are evaluated in terms of total energies. It is found that the dopant placed near the edge of the ribbon is the most energetically favorable site. Our results reveal that the doped nanostructures can be substantially modulated as a result of modifications on electronic bands induced by substitutional dopant. Moreover, the individual dopant gives rise to one or two complete electron backscattering centers associated with impurity states in the doped configurations, and the location is determined by the dopant site.