• 文献标题:   Electronic structure and band-gap modulation of graphene via substrate surface chemistry
  • 文献类型:   Article
  • 作  者:   SHEMELLA P, NAYAK SK
  • 作者关键词:   density functional theory, energy gap, monolayer, surface chemistry, graphene
  • 出版物名称:   APPLIED PHYSICS LETTERS
  • ISSN:   0003-6951 EI 1077-3118
  • 通讯作者地址:   Rensselaer Polytech Inst
  • 被引频次:   129
  • DOI:   10.1063/1.3070238
  • 出版年:   2009

▎ 摘  要

We have studied the electronic structure of graphene deposited on a SiO2 surface using density functional methods. The band structure of the graphene monolayer strongly depends on surface characteristics of the underlying SiO2 surface; for an oxygen-terminated surface, the monolayer exhibits a finite energy band gap while the band gap is closed when the oxygen atoms on the substrate are passivated with hydrogen atoms. We find that at least a graphene bilayer is required for a near zero energy gap when deposited on a substrate without H-passivation. Our results are discussed in the light of recent experiments.