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Thermal Conductivity and Thermal Rectification in Graphene Nanoribbons: a Molecular Dynamics Study

机译:石墨烯纳米带的热导率和热整流:   分子动力学研究

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摘要

We have used molecular dynamics to calculate the thermal conductivity ofsymmetric and asymmetric graphene nanoribbons (GNRs) of several nanometers insize (up to ~4 nm wide and ~10 nm long). For symmetric nanoribbons, thecalculated thermal conductivity (e.g. ~2000 W/m-K @400K for a 1.5 nm {\times}5.7 nm zigzag GNR) is on the similar order of magnitude of the experimentallymeasured value for graphene. We have investigated the effects of edge chiralityand found that nanoribbons with zigzag edges have appreciably larger thermalconductivity than nanoribbons with armchair edges. For asymmetric nanoribbons,we have found significant thermal rectification. Among varioustriangularly-shaped GNRs we investigated, the GNR with armchair bottom edge anda vertex angle of 30{\deg} gives the maximal thermal rectification. We alsostudied the effect of defects and found that vacancies and edge roughness inthe nanoribbons can significantly decrease the thermal conductivity. However,substantial thermal rectification is observed even in the presence of edgeroughness.
机译:我们已经使用分子动力学来计算几纳米大小(宽约4 nm和长约10 nm)的不对称和不对称石墨烯纳米带(GNR)的热导率。对于对称的纳米带,计算出的导热率(例如,对于1.5 nm {\ times} 5.7 nm曲折形GNR,约为400 W / m-K @ 400K)与石墨烯的实验测量值相近。我们研究了边缘手性的影响,发现带有锯齿形边缘的纳米带比带有扶手椅形边缘的纳米带具有更大的导热性。对于不对称的纳米带,我们发现了显着的热整流。在我们研究的各种三角形GNR中,扶手椅底边和顶角为30 {\ deg}的GNR可以提供最大的热整流效果。我们还研究了缺陷的影响,发现纳米带中的空位和边缘粗糙度会显着降低导热率。但是,即使在存在边缘粗糙的情况下,也观察到大量的热整流。

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