• 文献标题:   Semiconducting allotrope of graphene
  • 文献类型:   Article
  • 作  者:   NISAR J, JIANG X, PATHAK B, ZHAO JJ, KANG TW, AHUJA R
  • 作者关键词:  
  • 出版物名称:   NANOTECHNOLOGY
  • ISSN:   0957-4484
  • 通讯作者地址:   Uppsala Univ
  • 被引频次:   22
  • DOI:   10.1088/0957-4484/23/38/385704
  • 出版年:   2012

▎ 摘  要

From first-principles calculations, we predict a planar stable graphene allotrope composed of a periodic array of tetragonal and octagonal (4, 8) carbon rings. The stability of this sheet is predicted from the room-temperature molecular dynamics study and the electronic structure is studied using state-of-the-art calculations such as the hybrid density functional and the GW approach. Moreover, the mechanical properties of (4, 8) carbon sheet are evaluated from the Young's modulus and intrinsic strength calculations. We find this is a stable planar semiconducting carbon sheet with a bandgap between 0.43 and 1.01 eV and whose mechanical properties are as good as graphene's.