Efficient mechanical modulation of the phonon thermal conductivity of Mo6S6 nanowires,Nanoscale

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Efficient mechanical modulation of the phonon thermal conductivity of Mo6S6 nanowires
Nanoscale ( IF 5.8 ) Pub Date : 2022-01-28 , DOI: 10.1039/d1nr08505k
Ke Xu ₁ , Shichen Deng ₂ , Ting Liang ₃ , Xuezheng Cao ₁ , Meng Han ₃ , Xiaoliang Zeng ₃ , Zhisen Zhang ₁ , Nuo Yang ₂ , Jianyang Wu _{1,

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Affiliation

Mo₆S₆ nanowires are emerging as key building blocks for flexible devices and are competitive with carbon nanotubes due to easier separation and functionalization. Here, it is reported the phonon thermal conductivity (κ) of Mo₆S₆ nanowires via molecular dynamics simulations. It shows a large tunability of low-frequency phonon thermal conductivity (κ_lf)^A_max from 27.2–191 W (m K)⁻¹, an increase of around 702% via mechanical strain. Below critical tension/torsion strain, their phonon thermal conductivity monotonically reduces/enlarges; whereas above this value, an inverse trend is identified. On the other hand, Mo₆S₆ nanowires show unusual auxetic behavior. The transitions involved in phonon thermal conductivity are molecularly illustrated by a strain-induced crossover in bond configurations and are explained based on a competition mechanism between phonon scattering and group velocity. This study provides insights into the thermal transport and auxetic properties of low-dimensional structures and the thermal management of Mo₆S₆ nanowire-based systems.

中文翻译：

Mo6S6纳米线声子热导率的有效机械调制

Mo ₆ S ₆纳米线正在成为柔性器件的关键构件，并且由于更容易分离和功能化而与碳纳米管竞争。在这里，通过分子动力学模拟报告了Mo ₆ S ₆纳米线的声子热导率 ( κ )。它显示了低频声子热导率 ( κ _lf ) ^A_max从 27.2–191 W (m K) ^-1的大可调性，通过增加约 702%机械应变。在临界张力/扭转应变之下，它们的声子热导率单调减小/增大；而高于该值，则识别出反向趋势。另一方面，Mo ₆ S ₆纳米线表现出不寻常的拉胀行为。与声子热导率有关的跃迁通过键配置中的应变诱导交叉在分子上进行了说明，并基于声子散射和群速度之间的竞争机制进行了解释。_{本研究提供了对低维结构的热传输和拉胀特性以及基于 Mo 6} S ₆纳米线系统的热管理的见解。

更新日期：2022-01-28

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