2009/08/21 by Jia-An Yan, Lede Xian, M. Y. Chou · 1 citation
Engineering · Materials Science · Physics and Astronomy · #Advancements in Battery Materials #Graphene and Nanomaterials Applications #Graphene research and applications #cond-mat.mes-hall #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevlett.103.086802
published as Physical Review Letters 103, 086802 (2009). · 5 pages, 3 figures. Physical Review Letters (in press)
arxiv created 2009/08/21 · openalex publication_date 2009/08/21 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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 a local-density approximation 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.