Configuration- and concentration-dependent electronic properties of hydrogenated graphene

Hao Chun Huang, Shih Yang Lin, Chung Lin Wu, Ming Fa Lin

Research output: Contribution to journalArticle

11 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)84-93
Number of pages10
Publication statusPublished - 2016 Jul 1

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Materials Science(all)

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