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Electronic structures of graphene/boron nitride sheet superlattices

机译：石墨烯/氮化硼片超晶格的电子结构

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摘要

Single-sheet graphene/boron nitride superlattices (SLs) are studied by a first-principles density functional theory approach to form a basic understanding for engineering a graphene band gap. The formation energy and electronic properties of SLs with different orientations (armchair or zigzag boundary) and stripe widths (2.16-14.80 A) are studied. The trends of the formation energy with respect to the stripe widths and orientations are explained by the differences in bond energies and simple coulombic forces between ions. Regarding the electronic properties, it is found that not all SLs have a nonzero band gap. The band gap size and band edge locations can be explained by the Brillouin zone folding, the symmetry of SLs, and the effects from the graphene/boron nitride edges. The factors that cause the band gap opening and those that lift it are analyzed and discussed. The detailed electronic states near the band edges of each SL group are analyzed by directly plotting the charge densities, as well as utilizing a simple tight-binding model to resolve their characteristics.
机译：通过第一原理密度泛函理论方法研究了单层石墨烯/氮化硼超晶格（SLs），以形成对设计石墨烯带隙的基本理解。研究了不同方向（扶手椅或锯齿形边界）和条纹宽度（2.16-14.80 A）的SL的形成能和电子性质。形成能相对于条带宽度和取向的趋势可以通过键能和离子之间简单的库仑力的差异来解释。关于电子性质，发现并非所有的SL都具有非零的带隙。带隙尺寸和带边缘位置可以通过布里渊区折叠，SL的对称性以及石墨烯/氮化硼边缘的影响来解释。分析和讨论了导致带隙张开的因素和引起带隙张开的因素。通过直接绘制电荷密度以及利用简单的紧密绑定模型来解析其特性，可以分析每个SL组带边缘附近的详细电子状态。

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  • 来源
    《Physical review》 |2011年第23期|p.235424.1-235424.9|共9页
  • 作者

    Sirichok Jungthawan; Sukit Limpijumnong; Jer-Lai Kuo;

  • 作者单位

    School of Physics, Institute of Science, Suranaree University of Technology and Synchrotron Light Research Institute,Nakhon Ratchasima 30000, Thailand,Thailand Center of Excellence in Physics (ThEP), Commission on Higher Education, Ministry of Education, Bangkok 10400, Thailand,Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 10617, Taiwan;

    School of Physics, Institute of Science, Suranaree University of Technology and Synchrotron Light Research Institute,Nakhon Ratchasima 30000, Thailand,Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA;

    Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 10617, Taiwan;

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