两个平面内二维纳米带之间在极端近场区的声子热传输

Md Jahid Hasan Sagor, Sheila Edalatpour
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摘要

利用原子论格林函数方法,并通过使用特尔索夫电位和伦纳德-琼斯电位来描述原子间相互作用,分析了二维材料(石墨烯和硅烯)的两个平面内纳米带之间的亚纳米真空间隙的声子热导。研究发现,声子电导随间隙的大小呈指数衰减。已经确定了三种指数状态。在伦纳德-琼斯(L-J)电势由电子轨道重叠引起的排斥性原子力驱动的情况下,电导随着间隙的增大呈指数衰减(石墨烯的指数(-10.0d))。当排斥力和吸引力(范德华力)原子间力都对 L-J 势有贡献时,石墨烯和硅烯的电导衰减率分别显著降低到 exp(-2.0d)和 exp(-2.5d)。在吸引力范德华力主导 L-J 势的情况下,硅烯和石墨烯的声子电导具有最慢的指数衰减,为 exp(-1.3d)。研究还发现,只有当石墨烯纳米带之间的间隙非常小(d < 1.6 \AA)时,光声子对电导的贡献才是不可忽略的。研究表明,间隙的声子电导随纳米带宽度的变化很小,因此间隙的热导率随纳米带宽度的增加而线性增加。这项研究的结果对于从根本上理解极端近场条件下的热传递以及预测界面和缺陷对热传递的影响具有重要意义。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Phonon Thermal Transport between Two in-Plane, Two-Dimensional Nanoribbons in the Extreme Near-Field Regime
The phonon thermal conductance of sub-nanometric vacuum gaps between two in-plane nanoribbons of two-dimensional materials (graphene and silicene) is analyzed using the atomistic Green's function method and by employing the Tersoff and Lennard-Jones potentials for describing the interatomic interactions. It is found that the phonon conductance decays exponentially with the size of the gap. Three exponential regimes have been identified. In the regime where the Lennard-Jones (L-J) potential is driven by the repulsive interatomic forces, caused by the overlap of electronic orbits, there is a sharp exponential decay in conductance as the gap increases (exp(-10.0d) for graphene). When both the repulsive and attractive (van der Waals) interatomic forces contribute to the L-J potential, the decay rate of the conductance significantly reduces to exp(-2.0d) for graphene and exp(-2.5d) for silicene. In the regime where attractive van der Waals forces dominate the L-J potential, phonon conductance has the slowest exponential decay as exp(-1.3d) for both silicene and graphene. It is also found that the contribution from the optical phonons to the conductance is non-negligible only for very small gaps between graphene nanoribbons (d < 1.6 \AA). The phonon conductance of the gap is shown to vary with the width of the nanoribbon very modestly, such that the thermal conductivity of the gap linearly increases with the nanoribbon widths. The results of this study are of significance for fundamental understanding of heat transfer in the extreme near-field regime and for predicting the effect of interfaces and defects on heat transfer.
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