Hunan Key Laboratory for Micro-Nano Energy Materials & Device and School of Physics and Optoelectronics, Xiangtan University, Xiangtan 411105, Hunan, People's Republic of China.
State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body, College of Mechanical and Vehicle Engineering, Hunan University, Changsha 410082, People's Republic of China.
Nanotechnology. 2023 Feb 13;34(17). doi: 10.1088/1361-6528/acb5fa.
High thermal conductivity is of great interest due to the novel applications in high-performance heat dissipation for microelectronic devices. Two-dimensional (2D) materials with graphene as a representative have attracted tremendous interest due to the excellent properties, where Cis an emerging 2D allotrope of carbon with a large bandgap. In this paper, by solving the Boltzmann transport equation based onfirst-principles calculations, the Cis predicted to have an ultrahigh thermal conductivity of 2051.47 WmK, which is on the same order of magnitude as graphene. Based on the comparative analysis among C, graphene, and penta-graphene, it is shown that the unique spatial structure and the orbital hybridization of Clead to weak anharmonicity, which results in the large relaxation time of phonons and finally results in ultrahigh thermal conductivity. Our study is expected to promote the comprehensive understanding of thermal transport in Cand shed light on future exploration of novel materials with high thermal conductivity.
由于在微电子设备的高性能散热中有新的应用，高导热性引起了人们的极大兴趣。二维（2D）材料以石墨烯为代表，具有优异的性能，其中 C 是一种新兴的具有大带隙的二维碳同素异形体。在本文中，通过基于第一性原理计算求解玻尔兹曼输运方程，预测 Cis 具有超高的热导率 2051.47 WmK，与石墨烯处于同一数量级。通过对 C、石墨烯和五边形石墨烯之间的比较分析表明，C 的独特空间结构和轨道杂化导致了较弱的非谐性，从而导致声子的弛豫时间较大，最终导致超高的热导率。我们的研究有望促进对 C 中热输运的全面理解，并为未来探索具有高热导率的新型材料提供启示。
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