Single-sided-hydrogenated graphene: Density functional theorypredictions

Details Single-sided-hydrogenated graphene: Density functional theorypredictions Single-sided-hydrogenated graphene: Density functional theorypredictions

2011-02-28

arxiv.org/abs/1102.5744v1

Physics

Condensed Matter

Materials Science

Submitted to Physical Review B on 10 Feb 2011

Scientific paper

Hydrogenation has proven to be an effective tool to open the bandgap of graphene. In the present density functional study we demonstrate that single-side-hydrogenated graphene is a semiconductor with an indirect bandgap of 1.89 eV, in between the gapless graphene and wide bandgap graphane. We show that its electronic structure and lattice characteristics are substantially different from those of graphene, graphone, or graphane. The lattice parameter and C-C bond length are found to be lengthened by 15% of those of graphene. Our binding energy analysis confirms that such a single sided hydrogenation leads to thermodynamically stable material.

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