• 文献标题:   Electronic structure of zigzag graphene nanoribbin terminated by hydroxyl
  • 文献类型:   Article
  • 作  者:   TAO Q, HU XY, ZHU PW
  • 作者关键词:   graphene nanoribbon, densityfunctional theory, electric field
  • 出版物名称:   ACTA PHYSICA SINICA
  • ISSN:   1000-3290
  • 通讯作者地址:   Changchun Univ
  • 被引频次:   1
  • DOI:  
  • 出版年:   2011

▎ 摘  要

Using the density-functional theory, the structural stability and the effect of in-plane electric field on the electronic structure of zigzag graphene nanoribbin (OH-ZGNR), which is terminated by hydroxyl, are explored. It is found that hydroxyl bonding on the ZGNR edge is much more stable than H-terminated ZGNR(H-ZGNRs). The ground state of the ZGNR is spin-polarized with a narrow energy gap. Furthermore, transition from semiconducting to metallic phase in ZGNR can be achieved if a proper in-plane electric field is applied across the edges OH-ZGNR.