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Characterization of thermal transport in low-dimensional boron nitride nanostructures

机译：低维氮化硼纳米结构中热传递的表征

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摘要

Recent advances in the synthesis of hexagonal boron nitride (BN) based nanostructures, similar to graphene, graphene nanoribbons, and nanotubes, have attracted significant interest into characterization of these materials. While electronic and optical properties of BN-based materials have been widely studied, the thermal transport has not been thoroughly investigated. In this paper, the thermal transport properties of these BN nanostructures are systematically studied using equilibrium molecular dynamics with a Tersoff-type empirical interatomic potential which is re-parametrized to represent experimental structure and phonon dispersion of two-dimensional hexagonal BN. Our simulations show that BN nanostructures have considerably high thermal conductivities but are still quite lower than carbon-based counterparts. Qualitatively, however, the thermal conductivity of carbon and BN nanoribbons display similar behavior with respect to the variation of width and edge structure (zigzag and armchair). Additionally, thermal conductivities of (10,10) and (10,0) nanotubes, both carbon and BN, are found to have very weak dependence on their chirality.
机译：类似于石墨烯，石墨烯纳米带和纳米管的六方氮化硼（BN）基纳米结构合成的最新进展吸引了人们对这些材料的表征的极大兴趣。虽然已经广泛研究了基于BN的材料的电子和光学性能，但尚未对热传输进行彻底研究。在本文中，使用具有Tersoff型经验原子间电势的平衡分子动力学系统地研究了这些BN纳米结构的热输运性质，该分子动力学参数经过重新参数化以表示二维六角形BN的实验结构和声子色散。我们的模拟表明，BN纳米结构具有很高的导热率，但仍远低于碳基对应物。但是，定性地，就宽度和边缘结构（之字形和扶手椅）的变化而言，碳和BN纳米带的导热性表现出相似的行为。此外，发现碳和BN的（10,10）和（10,0）纳米管的热导率对其手性的依赖性非常弱。

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  • 来源
    《Physical review》 |2011年第8期|p.085409.1-085409.7|共7页
  • 作者

    Cem Sevik; Alper Kinaci; Justin B. Haskins; Tahir Cagin;

  • 作者单位

    Artie McFerrin Department of Chemical Engineering, Texas A&M University, College Station, Texas 77845-3122, USA,Material Science and Engineering, Texas A&M University, College Station, Texas 77845-3122, USA;

    Material Science and Engineering, Texas A&M University, College Station, Texas 77845-3122, USA;

    Artie McFerrin Department of Chemical Engineering, Texas A&M University, College Station, Texas 77845-3122, USA;

    Artie McFerrin Department of Chemical Engineering, Texas A&M University, College Station, Texas 77845-3122, USA,Material Science and Engineering, Texas A&M University, College Station, Texas 77845-3122, USA;

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  • 正文语种 eng
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  • 关键词

    low-dimensional, mesoscopic, and nanoscale systems: structure and nonelectronic properties;

    机译：低维;介观和纳米级系统：结构和非电子特性;

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