• 文献标题:   Electronic and Magnetic Properties of Fluorinated Graphene with Different Coverage of Fluorine
  • 文献类型:   Article
  • 作  者:   LIU HY, HOU ZF, HU CH, YANG Y, ZHU ZZ
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICAL CHEMISTRY C
  • ISSN:   1932-7447 EI 1932-7455
  • 通讯作者地址:   Xiamen Univ XMU
  • 被引频次:   86
  • DOI:   10.1021/jp303279r
  • 出版年:   2012

▎ 摘  要

We have studied the electronic and magnetic properties of fluorinated graphene with different coverage of fluorine using first-principles calculations based on the density functional theory. The atomic structures, adsorption energies, and electronic structures of fluorinated graphene are investigated. Our results show that the electronic and magnetic properties of fluaorinated graphene sheet exhibit strong dependence on the degree of fluaorination. A precise adsorption of fluorine enables a tuning of the band gap from 0 to similar to 3.13 eV as well as a transformation from nonmagnetic semimetal to nonmagnetic/magnetic metal, or to magnetic/nonmagnetic semiconductor. Therefore, our study suggests that the property of graphene can be modified by absorbing different amounts of fluorine.