Strong Phonon Coupling Induces Low Thermal Conductivity of One-dimensional Carbon Boron Nanotube
Strong Phonon Coupling Induces Low Thermal Conductivity of One-dimensional Carbon Boron Nanotube
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DOI：
10.1016/j.surfin.2021.101690
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发表时间：
2021-12
影响因子：
6.2
通讯作者：
Meng An;Haotian Wang;Yuejin Yuan;Dongsheng Chen;Weigang Ma;S. Sharshir;Zhiheng Zheng;Yaoxiao Zhao;Xing Zhang
中科院分区：
文献类型：
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作者：
Meng An;Haotian Wang;Yuejin Yuan;Dongsheng Chen;Weigang Ma;S. Sharshir;Zhiheng Zheng;Yaoxiao Zhao;Xing Zhang
近年来，一维材料因其在储能和热管理领域的优异性能而备受关注。作为新合成的一维碳-硼化合物的代表，BC3纳米管(BC3NT)的热导率和声子输运机制是设计电子相关器件所迫切需要的，也是目前所缺乏的。本文采用非平衡分子动力学模拟方法研究了BC3NT的热输运性质。晶格分析和差示电荷密度分析表明，与碳纳米管相比，BC3NT的热导率低得多的原因是原子质量差异和极化共价键引起的无序引起的强声子耦合。此外，还探讨了BC3NT导热系数的温度和应变效应。有趣的是，对于碳纳米管和BC3NT，小的张应变可以提高系统的热导率，而大的张应变和压应变会阻碍声子的输运，这表明应变策略可以有效地调节一维系统的热导率。我们的研究不仅为理解一维系统的声子输运提供了一个新的视角，而且有助于将声子耦合机制扩展到低维系统。
Recently, one-dimensional materials have drawn much attention due to their excellent performance in the field of energy storage and thermal management. As a newly synthesized representative of 1D carbon boron compounds, BC3nanotube (BC3NT), its thermal conductivity and phonon transport mechanism are urgently required for designing electron-related devices and have been still lacking. Herein, the thermal transport properties of BC3NT are investigated using non-equilibrium molecular dynamic simulations. Compared with the carbon nanotube, the lattice analysis and differential charge density revealed that the much lower thermal conductivity of BC3NT stems from the strong phonon coupling induced by the disorders from atomic mass discrepancy and the polarized covalent bond. Furthermore, the temperature and strain effect of thermal conductivity of BC3NT are explored. Interestingly, it is found that for both CNT and BC3NT, the small tensile strain can enhance the thermal conductivity while the large tensile and compressive strain would impede the phonon transport, indicating that the strain strategy can effectively modulate the thermal conductivity of 1D systems. Our studies not only provide a newly perspective to understand phonon transport of 1D systems and could be helpful to extend phonon coupling mechanism to low-dimensional systems.