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arXiv 0908.3172cond-mat.mes-hallcond-mat.mtrl-sci
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氧化石墨烯的结构和电子性质

Structural and Electronic Properties of Oxidized Graphene

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

摘要:

基于第一性原理计算,我们系统地研究了氧化对石墨烯结构和电子性质的影响。确定了能量有利的原子构型和结构单元,其含有彼此紧密接近的环氧基和羟基。这些单元的不同布置产生在几eV的范围内的LDA带隙。这些结果表明,通过改变氧化水平和表面上的环氧化物和羟基官能团的相对量,可以在石墨烯中产生和调节带隙。

英文摘要:

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.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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