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Thermal Transport in Defected Armchair Graphene Nanoribbon: A Molecular Dynamics Study

机译：偏转扶手椅石墨烯纳米纳米纳米热运输：分子动力学研究

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摘要

In this paper, we have performed equilibrium molecular dynamics simulation with the use of 2nd generation reactive empirical bond order (REBO) potential in order to characterize the thermal transport of defected armchair graphene nanoribbon (GNR) structures. Considering the fabrication perspective, we compute the thermal conductivity of defected armchair GNRs with several types of vacancies namely point vacancy, bi-vacancy and edge vacancy with varying defect concentration ranging from 0.5% to 3%. The estimated thermal conductivity for the defect structure is compared with that of pristine armchair GNR of similar size to analyze their possible correlations. At a defect concentration of 3%, thermal conductivity of defected armchair GNR experiences a reduction of ～80% from the pristine structure. Furthermore, we compare the thermal conductivity values of defected armchair GNR with its zigzag counterpart. Defected armchair configured GNRs show 40-60% smaller thermal conductivity in comparison with similar sized zigzag GNRs with vacancies. The variation of thermal conductivity with respect to width for the armchair configured defected GNRs is also studied. Such study would further encourage efficient and optimized thermal management in nano-thermal devices based on GNRs.
机译：在本文中，我们已经进行了使用第二代的反应性经验键（REBO）电位的平衡分子动力学模拟，以表征缺陷的扶手石墨烯纳米（GNR）结构的热传输。考虑到制造的透视图，我们计算缺陷的扶手椅GNR的导热率，几种类型的空位即点空位，双空位和边缘空位，不同的缺陷浓度范围为0.5％至3％。将缺陷结构的估计导热率与类似尺寸的原始扶手椅GNR进行比较，以分析其可能的相关性。在缺陷浓度为3％，偏转扶手椅的导热率GNR从原始结构经历〜80％的减少。此外，我们将偏离扶手椅GNR的热导率值与其Z字形对应物进行比较。缺陷的扶手椅配置的GNRS显示与具有空缺的类似大小的Zigzag GNR相比，导热率小40-60％。还研究了相对于构造偏差的GNRS的扶手椅宽度的导热率的变化。此类研究将进一步鼓励基于GNRS的纳米热器件中的高效和优化的热管理。

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