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首页> 外文期刊>Physical review >Tuning the band gap of bilayer graphene by ion implantation: Insight from computational studies
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Tuning the band gap of bilayer graphene by ion implantation: Insight from computational studies

机译：通过离子注入调节双层石墨烯的带隙：计算研究的启示

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摘要

By employing molecular dynamics (MD) simulations based on empirical potentials and density functional theory, we demonstrate that the electronic properties of bilayer graphene could be tailored by means of low-energy ion irradiations. We first performed MD simulations to investigate the doping and intercalation effect in bilayer graphene induced by low-energy B and N bombardment. Our simulation shows that there are two maximal probabilities for perfect substitution of a carbon atom with incident B or N, corresponding to the two layers. The highest substitutional probability is observed for N irradiation which is 38% at 70 eV in the upper layer and 33% at 110 eV in the lower layer. We have calculated the energy bands for all the atomic configurations that appear after the bombardment of B and N and show that the band gap of bilayer graphene can be widely tuned via the incorporation of B and N into the bilayer graphene. The maximal band gap is found to be 392.1 meV when the B implants into a graphene layer with the knocked C forms a C-C dumbbell defect in another layer. We also investigate the probability of Au intercalated into the bilayer graphene and show that up to 93% of incident Au can be trapped between the two layers when the incident energy is close to 90 eV, which gives rise to the n-type doping of graphene. The present results demonstrate that ion irradiation is an effective route to manipulate the structure of bilayer graphene and thus provide a way for controllable modification of its electronic properties for a variety of future nanoelectronic applications.
机译：通过基于经验电势和密度泛函理论的分子动力学（MD）模拟，我们证明了双层石墨烯的电子性能可以通过低能离子辐照进行定制。我们首先进行了MD模拟，以研究低能B和N轰击在双层石墨烯中的掺杂和插层效应。我们的模拟表明，存在两个最大概率，可以用入射B或N完美取代碳原子，对应于两层。对于N辐照观察到最高的替代概率，在上层为70 eV时为38％，在下层为110 eV时为33％。我们已经计算了B和N轰击后出现的所有原子构型的能带，并表明可以通过将B和N掺入双层石墨烯中来广泛调节双层石墨烯的带隙。当B注入到石墨烯层中，而被敲除的C在另一层中形成C-C哑铃缺陷时，发现最大带隙为392.1 meV。我们还研究了Au嵌入双层石墨烯中的可能性，并表明当入射能量接近90 eV时，高达93％的入射Au可以被捕获在两层之间，这导致了石墨烯的n型掺杂。本结果表明，离子辐照是操纵双层石墨烯结构的有效途径，因此为各种未来的纳米电子应用提供了可控地修饰其电子性能的方法。

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  • 来源
    《Physical review》 |2012年第16期|165428.1-165428.10|共10页
  • 作者

    Shijun Zhao; Jianming Xue;

  • 作者单位

    State Key Laboratory of Nuclear Physics and Technology, School of Physics, Peking University, Beijing 100871, People's Republic of China;

    State Key Laboratory of Nuclear Physics and Technology, School of Physics, Peking University, Beijing 100871, People's Republic of China,Center for Applied Physics and Technology, Peking University, Beijing 100871, People's Republic of China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    molecular dynamics, brownian dynamics; ion radiation effects;

    机译：分子动力学;布朗动力学;离子辐射效应;

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