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首页> 外文期刊>Physical review >Controllable healing of defects and nitrogen doping of graphene by CO and NO molecules
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Controllable healing of defects and nitrogen doping of graphene by CO and NO molecules

机译：通过CO和NO分子可控地修复石墨烯的缺陷和氮掺杂

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摘要

Controllable defect healing and N-doping in graphene would be very valuable for potential device applications. Here we report first-principles molecular-dynamics simulations that suggest a procedure with fast dynamics and low thermal budget. Vacancies can be healed by sequential exposure to CO and NO molecules. A CO molecule gets adsorbed at a vacancy site and a NO molecule subsequently removes the extra O by forming NO_2. Controllable N-doping can be achieved by sequential vacancy creation (e.g., by an electron beam) and subsequent exposure to NO molecules at room temperature. A combination of CO and NO molecules can potentially provide simultaneous healing and doping at a desirable ratio. The proposed strategy introduces no extra defects and is promising for graphene-based materials in radiation environments.
机译：石墨烯中可控的缺陷修复和N掺杂对于潜在的器件应用将非常有价值。在这里，我们报告第一原理分子动力学模拟，该模拟提出了一种具有快速动力学和低热收支的程序。可以通过顺序暴露于CO和NO分子来治愈空缺。 CO分子在空位处被吸附，NO分子随后通过形成NO_2除去多余的O。可通过依次形成空位（例如通过电子束）并随后在室温下暴露于NO分子来实现可控的N掺杂。 CO和NO分子的组合可以潜在地以期望的比率同时治愈和掺杂。所提出的策略没有引入额外的缺陷，并且有望用于辐射环境中的石墨烯基材料。

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  • 来源
    《Physical review》 |2011年第24期|p.245403.1-245403.5|共5页
  • 作者

    B. Wang; S. T. Pantelides;

  • 作者单位

    Department B.83f Physics and AstrB.83nB.83my, Vanderbilt University, Nashville, Tennessee 37235, USA;

    Department B.83f Physics and AstrB.83nB.83my, Vanderbilt University, Nashville, Tennessee 37235, USA,Department B.83f Electrical Engineering and CB.83mputer Science, Vanderbilt University, Nashville, Tennessee 37235, USA,B.83ak Ridge NatiB.83nal LabB.83ratB.83ry, B.83ak Ridge, Tennessee 37831, USA;

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  • 原文格式 PDF
  • 正文语种 eng
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  • 关键词

    total energy and cohesive energy calculations;

    机译：总能量和内聚能计算;

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