• 文献标题:   Band Gap Tuning of Hydrogenated Graphene: H Coverage and Configuration Dependence
  • 文献类型:   Article
  • 作  者:   GAO HL, WANG L, ZHAO JJ, DING F, LU JP
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICAL CHEMISTRY C
  • ISSN:   1932-7447
  • 通讯作者地址:   Dalian Univ Technol
  • 被引频次:   120
  • DOI:   10.1021/jp1094454
  • 出版年:   2011

▎ 摘  要

The electronic states of partially hydrogenated graphene (HG) structures are studied by the density functional theory calculations. Several types of HG configurations, including randomly removing of H pair, randomly removing individual H atoms, and ordered H pairs removal, are investigated. We find that the configurations with randomly removing H pairs are most energetically favorable. More interestingly, the band gap for such configurations decrease with H concentration and approaches zero around 67% H coverage. The ability to continuously tune the band gap of hydrogenated graphene from 0 to 4.66 eV by different H coverage provides a new pathway for engineering the electronic structure of graphene materials and enhances their applications in electronics and photonics.