• 文献标题:   Atomistic simulations of divacancy defects in armchair graphene nanoribbons: Stability, electronic structure, and electron transport properties
  • 文献类型:   Article
  • 作  者:   ZHAO J, ZENG H, WEI JW, LI B, XU DH
  • 作者关键词:   graphene nanoribbon, divacancy defect, electron transport, first principle
  • 出版物名称:   PHYSICS LETTERS A
  • ISSN:   0375-9601 EI 1873-2429
  • 通讯作者地址:   Yangtze Univ
  • 被引频次:   16
  • DOI:   10.1016/j.physleta.2013.11.037
  • 出版年:   2014

▎ 摘  要

Using the first principles calculations associated with nonequilibrium Green's function, we have studied the electronic structures and quantum transport properties of defective armchair graphene nanoribbon (AGNR) in the presence of divacancy defects. The triple pentagon-triple heptagon (555-777) defect in the defective AGNR is energetically more favorable than the pentagon-octagon-pentagon (5-8-5) defect. Our calculated results reveal that both 5-8-5-like defect and 555-777-like defect in AGNR could improve the electron transport. It is anticipated that defective AGNRs can exhibit large range variations in transport behaviors, which are strongly dependent on the distributions of the divacancy defect. (C) 2013 Elsevier B.V. All rights reserved.