• 文献标题:   Single-side-hydrogenated graphene: Density functional theory predictions
  • 文献类型:   Article
  • 作  者:   PUJARI BS, GUSAROV S, BRETT M, KOVALENKO A
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   2469-9950 EI 2469-9969
  • 通讯作者地址:   Natl Inst Nanotechnol
  • 被引频次:   54
  • DOI:   10.1103/PhysRevB.84.041402
  • 出版年:   2011

▎ 摘  要

Hydrogenation has proven to be an effective tool to open the band gap of graphene. In the present density functional study, we demonstrate that single-side-hydrogenated graphene is a semiconductor with an indirect band gap of 1.35 eV, which is in between the gapless graphene and wide band-gap graphane and surprisingly close to silicon. We show that its electronic structure and lattice characteristics are substantially different from those of graphene, graphone, or graphane. The lattice parameter and C-C bond length are found to be lengthened by 15% of those of graphene. Our binding-energy analysis confirms that such a single-sided hydrogenation leads to energetically stable material, making it a promising candidate as an organic semiconductor.