• 文献标题:   Energy gap of Kronig-Penney-type hydrogenated graphene superlattices
  • 文献类型:   Article
  • 作  者:   LEE JH, GROSSMAN JC
  • 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:   MIT
  • 被引频次:   10
  • DOI:   10.1103/PhysRevB.84.113413
  • 出版年:   2011

▎ 摘  要

The electronic structure of graphene-graphane superlattices with armchair interfaces is investigated with first-principles density-functional theory. By separately varying the widths, we find that the energy gap E-g is inversely proportional to the width of the graphene strip and that the gap increases as the hydrogenated strip becomes wider due to the enhanced confinement effect. It is further demonstrated that, unlike other graphene nanostructures, the superlattices exhibit both direct and indirect band gaps without external perturbations. This peculiarity in the nature of E-g originates from the different connection structures of the symmetrized wave function at the boundary between adjacent unit cells due to the reflection symmetry of the superlattices. These findings suggest that the optical as well as electronic properties of graphene superlattices can be controlled through selective chemical functionalization.