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Abstract: We have systematically investigated the effect of oxidation on the structuraland electronic properties of graphene based on first-principles calculations.Energetically favorable atomic configurations and building blocks areidentified, which contain epoxide and hydroxyl groups in close proximity witheach other. Different arrangements of these units yield an LDA band gap over arange of a few eV. These results suggest the possibility of creating and tuningthe band gap in graphene by varying the oxidation level and the relative amountof epoxide and hydroxyl functional groups on the surface.



Author: Jia-An Yan, Lede Xian, M. Y. Chou

Source: https://arxiv.org/







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