Department of Mechanical and Aerospace Engineering, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong, People's Republic of China.
Nanotechnology. 2019 Jun 21;30(25):255401. doi: 10.1088/1361-6528/ab077a. Epub 2019 Apr 8.
One-dimensional nanotubes, such as carbon nanotube (CNT) and CN nanotube (CNNT), are attracting growing research interest due to their excellent electrical and thermal properties. In this work, the thermal transport of a single-walled CNNT is investigated in comparison with a single-walled CNT using classical molecular dynamic simulations. We firstly observe that the thermal conductivity (k) of CNNT is lower than that of CNT. Due to the phonon scattering in the N atoms of CNNT, the energy is localized around the N atoms. Monotonic decreasing trends of k with increasing temperature are shown in CNT and CNNT, indicating strong Umklapp phonon scattering. Afterwards, uniaxial strains from -10% to 14% are applied to the nanotubes, and the thermal conductivity initially increases and then decreases. Phonon density of states, phonon dispersions, participation ratios, and spatial distribution of energy are used to analyze the phonon behaviors in nanotubes. This work provides fundamental thermo-physical knowledge to the thermal management of CNT and CNNT based nanoelectronics.
一维纳米管，如碳纳米管 (CNT) 和氮化碳纳米管 (CNNT)，由于其优异的电学和热学性能，引起了越来越多的研究兴趣。在这项工作中，通过经典分子动力学模拟，研究了单壁 CNNT 的热输运与单壁 CNT 的比较。我们首先观察到 CNNT 的热导率 (k) 低于 CNT。由于 CNNT 中 N 原子的声子散射，能量被局域在 N 原子周围。在 CNT 和 CNNT 中，k 随温度的单调下降趋势表明存在强烈的 Umklapp 声子散射。之后，对纳米管施加从-10%到 14%的单轴应变，热导率先增加后减小。声子态密度、声子色散、参与比和能量的空间分布用于分析纳米管中的声子行为。这项工作为基于 CNT 和 CNNT 的纳米电子学的热管理提供了基本的热物理知识。
