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The electronic properties of hydrogenated graphenes are investigated with thefirst-principles calculations. Geometric structures, energy bands, chargedistributions, and density of states (DOS) strongly depend on the differentconfigurations and concentrations of hydrogen adatoms. Among three types ofoptimized periodical configurations, only in the zigzag systems the band gapscan be remarkably modulated by H-concentrations. There exist middle-gapsemiconductors, narrow-gap semiconductors, and gapless systems. The bandstructures exhibit the rich features, including the destruction or recovery ofthe Dirac-cone structure, newly formed critical points, weakly dispersivebands, and (C,H)-related partially flat bands. The orbital-projected DOS areevidenced by the low-energy prominent peaks, delta-function-like peaks,discontinuous shoulders, and logarithmically divergent peaks. The DOS andspatial charge distributions clearly indicate that the critical bondings in C-Cand C-H is responsible for the diversified properties.

Configuration- and concentration-dependent electronic properties of hydrogenated graphene