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A first principle study of graphene functionalized with hydroxyl, nitrile, or methyl groups

机译：用羟基，腈或甲基官能化石墨烯的第一个原理研究

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摘要

By means of ab initio calculations, we study the functionalization of graphene by different chemical groups such as hydroxyl, nitrile, or methyl. Two extreme cases of functionalization are considered: a single group on a supercell of graphene and a sheet of graphene fully functionalized. Once the equilibrium geometry is obtained by density functional theory, we found that the systems are metallic when a single group is attached to the sheet of graphene. With the exception of the nitrile functionalized boat configuration, a large bandgap is obtained at full coverage. Specifically, by using the GW approximation, our calculated bandgaps are direct and range between 5.0 and 5.5 eV for different configurations of hydroxyl functionalized graphene. An indirect GW bandgap of 6.50 eV was found in nitrile functionalized graphene while the methyl group functionalization leads to a direct bandgap with a value of 4.50 eV. Since in the two limiting cases of minimal and full coverage, the electronic structure changes drastically from a metal to a wide bandgap semiconductor, a series of intermediate states might be expected by tuning the amount of functionalization with these different groups. Published by AIP Publishing.
机译：通过AB初始计算，我们研究石墨烯的官能化，如羟基，腈或甲基等不同的化学基团。考虑了两个极端功能化病例：石墨烯的超级细胞上的单个组和一片石墨烯完全官能化。一旦通过密度函数理论获得平衡几何形状，我们发现当单个组连接到石墨烯片时，系统是金属的。除了腈官能化船舶配置外，在完全覆盖范围内获得大带隙。具体地，通过使用GW近似，我们计算的带隙是直接的，并且对于不同羟基官能化石墨烯的不同构型，5.0和5.5eV之间的范围。在腈官能化石墨烯中发现了6.50eV的间接GW带隙，而甲基官能化导致具有4.50eV值的直接带隙。由于在最小覆盖的两个限制性情况下，电子结构从金属到宽带隙半导体的变化大幅变化，通过调节与这些不同的组的功能化量来调整一系列中间状态。通过AIP发布发布。

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  • 来源
    《The Journal of Chemical Physics》 |2017年第1期|共9页
  • 作者

    Barhoumi M.; Rocca D.; Said M.; Lebegue S.;

  • 作者单位

    Fac Sci Monastir Dept Phys Lab Matiere Condensee &

    Nanosci Monastir 5019 Tunisia;

    Univ Lorraine Lab Cristallog Res Magnet &

    Modelisat CRM2 UMR CNRS 7036 Inst Jean Barriol BP 239 Blvd Aiguillettes F-54506 Vandoeuvre Les Nancy France;

    Fac Sci Monastir Dept Phys Lab Matiere Condensee &

    Nanosci Monastir 5019 Tunisia;

    Univ Lorraine Lab Cristallog Res Magnet &

    Modelisat CRM2 UMR CNRS 7036 Inst Jean Barriol BP 239 Blvd Aiguillettes F-54506 Vandoeuvre Les Nancy France;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 物理化学（理论化学）、化学物理学;
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