Mechanism of anisotropic in-plane thermal conductivity in two-dimensional nanoribbons

IF 5 2区工程技术 Q1 ENGINEERING, MECHANICAL

International Journal of Thermal Sciences Pub Date : 2025-06-11 DOI:10.1016/j.ijthermalsci.2025.110072

Yun Dong , Mengping Huang , Yi Tao , Rong Deng , Hao Cheng , Yuxin Zhang , Xin Zhang

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Abstract

The growing demand for two-dimensional (2D) nanodevices with long-term stability and optimal performance has brought in-plane thermal conductivities (IPTCs) of 2D materials into focus. This is due to their strong potential for efficient thermal management. In this study, we systematically investigate the IPTCs of graphene nanoribbons (GNRs) and black phosphorus nanoribbons (BPNRs) using non-equilibrium molecular dynamics simulations. The IPTCs of both nanoribbons exhibit a considerable anisotropy, with the highest IPTCs observed in the zigzag direction and the lowest in the armchair direction. This anisotropy is characterized by substantial differences, with values of 38.3 % for GNR and 72.8 % for BPNR, attributed to the oriented phonon group velocity derived from phonon dispersion analysis. Both zigzag and armchair IPTCs increase with system size, and the infinite-size IPTCs are obtained through inverse fitting. Additionally, we observe a decrease in IPTC with increasing temperature, attributed to enhanced phonon-phonon scattering. Notably, the anisotropic IPTC difference diminishes at higher temperatures. Finally, the disparate structural symmetries between GNR and BPNR underpin the discrepancies in their heat flux distributions, with the orthogonal lattice of BP amplifying the directional variations in phonon velocities. This study provides significant theoretical insights into the anisotropic thermal properties, facilitating the design of efficient heat transport channels in 2D nanoribbon-based nanodevices.

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二维纳米带平面内各向异性导热机理研究

对具有长期稳定性和最佳性能的二维（2D）纳米器件的需求日益增长，使二维材料的面内热导率（iptc）成为人们关注的焦点。这是由于它们在高效热管理方面的强大潜力。在这项研究中，我们系统地研究了石墨烯纳米带（GNRs）和黑磷纳米带（BPNRs）的非平衡分子动力学模拟。两种纳米带的iptc均表现出明显的各向异性，锯齿方向iptc最高，扶手椅方向iptc最低。这种各向异性的特征是显著的差异，GNR的值为38.3%，BPNR的值为72.8%，归因于声子色散分析得出的定向声子群速度。锯齿形和扶手形的iptc随系统规模的增大而增大，并通过反拟合得到无穷大的iptc。此外，我们观察到IPTC随温度升高而降低，这归因于声子-声子散射的增强。值得注意的是，各向异性IPTC差异在较高温度下减小。最后，GNR和BPNR之间不同的结构对称性支撑了它们热流密度分布的差异，BP的正交晶格放大了声子速度的方向性变化。该研究为二维纳米带基纳米器件的各向异性热性能提供了重要的理论见解，有助于设计高效的热传输通道。

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来源期刊

International Journal of Thermal Sciences 工程技术-工程：机械

CiteScore

8.10

自引率

11.10%

发文量

531

审稿时长

55 days

期刊介绍： The International Journal of Thermal Sciences is a journal devoted to the publication of fundamental studies on the physics of transfer processes in general, with an emphasis on thermal aspects and also applied research on various processes, energy systems and the environment. Articles are published in English and French, and are subject to peer review. The fundamental subjects considered within the scope of the journal are: * Heat and relevant mass transfer at all scales (nano, micro and macro) and in all types of material (heterogeneous, composites, biological,...) and fluid flow * Forced, natural or mixed convection in reactive or non-reactive media * Single or multi–phase fluid flow with or without phase change * Near–and far–field radiative heat transfer * Combined modes of heat transfer in complex systems (for example, plasmas, biological, geological,...) * Multiscale modelling The applied research topics include: * Heat exchangers, heat pipes, cooling processes * Transport phenomena taking place in industrial processes (chemical, food and agricultural, metallurgical, space and aeronautical, automobile industries) * Nano–and micro–technology for energy, space, biosystems and devices * Heat transport analysis in advanced systems * Impact of energy–related processes on environment, and emerging energy systems The study of thermophysical properties of materials and fluids, thermal measurement techniques, inverse methods, and the developments of experimental methods are within the scope of the International Journal of Thermal Sciences which also covers the modelling, and numerical methods applied to thermal transfer.