• 文献标题:   Effect of Vacancy on Electronic and Transport Properties of Graphene Nanoribbons: An Ab Initio Approach
  • 文献类型:   Article
  • 作  者:   CHAUHAN SS, SRIVASTAVA P, SHRIVASTAVA AK
  • 作者关键词:   graphene nanoribbon, stability, electronic, transport, metallic
  • 出版物名称:   JOURNAL OF COMPUTATIONAL THEORETICAL NANOSCIENCE
  • ISSN:   1546-1955 EI 1546-1963
  • 通讯作者地址:   ITM Univ
  • 被引频次:   7
  • DOI:   10.1166/jctn.2012.2641
  • 出版年:   2012

▎ 摘  要

We report a spin-unpolarized density functional theory study of electronic and transport properties of zigzag graphene nanoribbons (ZGNRs) defected with one and two vacancy atoms. The pristine and vacancy defected structures of 8 ZGNRs are found to be metallic. The one atom vacancy ZGNRs is energetically more stable. The localized states appear when there are vacancies inside the ZGNRs, which affects its transmission. In case of two vacancies in the ZGNRs the additional peak in DOS is observed close to the Fermi level and the transmission decreases further. Hence, our results point towards the relative suitability of these materials in nanoelectronics applications.