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Electronic properties of mixed-phase graphene/h-BN sheets using real-space pseudopotentials

机译：使用实空间伪势的混合相石墨烯/ h-BN片的电子性能

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摘要

A major challenge for applications of graphene is the creation of a tunable electronic band gap. Hexagonal boron nitride has a lattice very similar to that of graphene and a much larger band gap, but B-N and C do not alloy: B-C-N materials tend to phase separate into h-BN and C domains. Quantum confinement within the finite-sized C domains of a mixed B-C-N system can create a band gap. albeit within an inhomogeneous system. Here we investigate the properties of hybrid h-BN/C sheets with real-space pseudopotential density functional theory. We find that the electronic properties are determined not just by geometrical confinement, but also by the bonding character at the h-BN/C interface. B-C terminated carbon regions tend to have larger gaps than N-C terminated regions, suggesting that boron-carbon bonds are more stable. We examine two series of symmetric structures that represent different kinds of confinement: a graphene dot within a h-BN background and a h-BN antidot within a graphene background. The gaps in both cases vary inversely with the size of the graphenic region, as expected, and can be fit by simple empirical expressions.
机译：石墨烯应用的主要挑战是创建可调节的电子带隙。六方氮化硼的晶格与石墨烯非常相似，并且带隙大得多，但B-N和C不会合金化：B-C-N材料倾向于相分离为h-BN和C域。混合B-C-N系统的有限尺寸C域内的量子限制会产生带隙。即使在不均匀的系统中在这里，我们使用实空间伪势密度泛函理论研究混合h-BN / C片材的性质。我们发现，电子性能不仅取决于几何限制，还取决于h-BN / C界面的键合特性。 B-C端接的碳区域往往比N-C端接的区域具有更大的间隙，这表明硼-碳键更稳定。我们研究了代表不同限制类型的两个对称结构系列：h-BN背景中的石墨烯点和石墨烯背景中的h-BN解毒剂。两种情况下的间隙都与石墨烯区域的大小成反比，如预期的那样，并且可以通过简单的经验表达式进行拟合。

著录项

  • 来源
    《Physical review》 |2013年第23期|235425.1-235425.6|共6页
  • 作者

    ZhaoHui Huang; Vincent H. Crespi; James R. Chelikowsky;

  • 作者单位

    Center for Computational Materials, Institute of Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78735, USA;

    Department of Physics, The Pennsylvania State University, State College, Pennsylvania 16802, USA;

    Center for Computational Materials, Institute of Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78735, USA,Departments of Physics and Chemical Engineering, The University of Texas at Austin, Austin, Texas 78735, USA;

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  • 正文语种 eng
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  • 关键词

    defects and impurities: doping, implantation, distribution, concentration, etc.; quantum dots;

    机译：缺陷和杂质：掺杂;注入;分布;浓度等;量子点;

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