Structural and Electronic Properties of Oxidized Graphene

Abstract

We have systematically investigated the effect of oxidation on the structural and electronic properties of graphene based on first-principles calculations. Energetically favorable atomic configurations and building blocks are identified, which contain epoxide and hydroxyl groups in close proximity with each other. Different arrangements of these units yield an LDA band gap over a range of a few eV. These results suggest the possibility of creating and tuning the band gap in graphene by varying the oxidation level and the relative amount of epoxide and hydroxyl functional groups on the surface.

5 pages, 3 figures. Physical Review Letters (in press)

References in corpus (6)

• Energy Band Gap Engineering of Graphene Nanoribbons
• Control of graphene's properties by reversible hydrogenation
• Substrate-induced bandgap in graphene on hexagonal boron nitride
• Epitaxial graphene
• Modeling of graphite oxide
• The epitaxial-graphene/graphene-oxide junction, an essential step towards epitaxial graphene electronics

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