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N-doped graphene: Polarization effects and structural properties

机译：N掺杂石墨烯：极化效应和结构性质

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摘要

The structural and mechanical properties of N-doped graphene (NG) are investigated using reactive force field (ReaxFF) potentials in large-scale molecular dynamics simulations. We found that ripples, which are induced by the dopants, change the roughness of NG, which depends on the number of dopants and their local arrangement. For any doping ratio N/C, the NG becomes ferroelectric with a net dipole moment. The formation energy increases nonlinearly with N/C ratio, while the Young's modulus, tensile strength, and intrinsic strain decrease with the number of dopants. Our results for the structural deformation and the thermoelectricity of the NG sheet are in good agreement with recent experiments and ab initio calculations.
机译：在大规模分子动力学模拟中，使用反作用力场（ReaxFF）电势研究了N掺杂石墨烯（NG）的结构和力学性能。我们发现，由掺杂剂引起的波纹会改变NG的粗糙度，这取决于掺杂剂的数量及其局部排列。对于任何掺杂比N / C，NG都会以净偶极矩变为铁电体。形成能随着N / C比的增加而非线性增加，而杨氏模量，抗拉强度和本征应变随掺杂剂数量的增加而降低。我们对NG板的结构变形和热电性的结果与最近的实验和从头算的结果非常吻合。

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  • 来源
    《Physical review》 |2016年第17期|174112.1-174112.7|共7页
  • 作者

    Hossein Ghorbanfekr-Kalashami; M. Neek-Amal; F. M. Peeters;

  • 作者单位

    Department of Physics, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerpen, Belgium;

    Shahid Rajaee Teacher Training University, 16875-163, Lavizan, Tehran, Iran,Institute of Advanced Technologies, Shahid Rajaee Teacher Training University, Lavizan, Tehran, 16788, Iran;

    Department of Physics, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerpen, Belgium;

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