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类石墨烯氮化碳结构(C3N)热传导机理研究

Thermal conduction mechanism of graphene-like carbon nitride structure (C3N)

  • 摘要: 类石墨烯氮化碳结构(C3N)作为一种全新的碳基二维半导体材料, 由于其优异的机械和电子性能引起了研究者们的广泛关注, 不同结构C3N的热输运和声子输运机制还待进一步研究. 本文构造了4种不同结构的C3N, 采用非平衡分子动力学与晶格动力学方法对不同结构的C3N的热传导机理进行了研究. 研究结果表明: 1)在4种结构中M3热导率最高, M1次之, M4热导率最低; 2)不同结构的C3N的热导率具有明显的尺寸效应和温度效应. 当样本长度较短时, 声子主要以弹道输运的方式进行传输; 当样本长度增大, 扩散输运占主导地位; 随着温度的升高, Umklapp散射在热输运中占据主导地位, 使得热导率与温度具有1/T的依赖性. 3)与M3相比, M1和M4结构中都存在更大的声子带隙, 色散曲线进一步软化, 低频和高频声子同时出现了局域化的特征, 对热导率产生了显著的抑制作用. 本文为更好地设计热管理材料提供了思路.

     

    Abstract: As a new graphene-based two-dimensional semiconductor material, C3N has received extensive attention from researchers due to its excellent mechanical and electronic properties. Whether there is any difference in the phonon transport mechanism among different C3N structures remains to be further investigated. Therefore, four kinds of C3N structures with different patterns are constructed in this paper, and their thermal conduction mechanisms are studied by the non-equilibrium molecular dynamics (NEMD) method. The research results are shown as follows. 1) Among these four patterns, the C3N (M3) with the perfect structure has the highest thermal conductivity, followed by M1, and M4 has the lowest thermal conductivity. 2) Moreover, the thermal conductivities of C3N with different patterns have obviously different size and temperature effects. When the sample length is short, the phonon transport is mainly ballistic transport, while diffusion transport dominates the heat transport when the sample length further increases. As the temperature increases, Umklapp scattering dominates the heat transport, making the thermal conductivity and temperature show a 1/T trend. 3) Comparing with M3 , the patterns of M1 and M4 have large phonon band gaps, and their dispersion curves are further softened. At the same time, regardless of low-frequency or high-frequency phonons, localized features appear in the M1 and M4 (especially the M4), which has a significant inhibitory effect on thermal conductivity. This paper provides an idea for the better design of thermal management materials.

     

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