• 文献标题:   Configuration- and concentration-dependent electronic properties of hydrogenated graphene
  • 文献类型:   Article
  • 作  者:   HUANG HC, LIN SY, WU CL, LIN MF
  • 作者关键词:  
  • 出版物名称:   CARBON
  • ISSN:   0008-6223 EI 1873-3891
  • 通讯作者地址:   Natl Cheng Kung Univ
  • 被引频次:   10
  • DOI:   10.1016/j.carbon.2016.02.061
  • 出版年:   2016

▎ 摘  要

The electronic properties of hydrogenated graphenes are investigated with the first-principles calculations. Geometric structures, energy bands, charge distributions, and density of states (DOS) strongly depend on the different configurations and concentrations of hydrogen adatoms. Among three types of optimized periodical configurations, only in the zigzag systems the band gaps can be remarkably modulated by H-concentrations. There exist middle-gap semiconductors, narrow-gap semiconductors, and gapless systems. The band structures exhibit the rich features, including the destruction or recovery of the Dirac-cone structure, newly formed critical points, weakly dispersive bands, and (C,H)-related partially flat bands. The orbital-projected DOS are evidenced by the low-energy prominent peaks, delta-function-like peaks, discontinuous shoulders, and logarithmically divergent peaks. The DOS and spatial charge distributions clearly indicate that the critical bondings in C-C and C-H is responsible for the diversified properties. (C) 2016 Elsevier Ltd. All rights reserved.