中国物理B ›› 2025, Vol. 34 ›› Issue (6): 67101-067101.doi: 10.1088/1674-1056/adca18

所属专题： SPECIAL TOPIC — Artificial intelligence and smart materials innovation: From fundamentals to applications

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Unveiling the thermal transport mechanisms in novel carbon-based graphene-like materials using machine-learning potential

Yao-Yuan Zhang(章耀元)1, Meng-Qiu Long(龙孟秋)2,†, Sai-Jie Cheng(程赛杰)3, and Wu-Xing Zhou(周五星)3,‡   

  1. 1 Dundee International Institute, Central South University, Changsha 410083, China;
    2 Hunan Key Laboratory of Super Micro-structure and Ultrafast Process, Central South University, Changsha 410083, China;
    3 School of Materials Science and Engineering, Hunan University of Science and Technology, Xiangtan 411201, China
  • 收稿日期:2025-01-26 修回日期:2025-03-31 接受日期:2025-04-08 出版日期:2025-05-16 发布日期:2025-05-16
  • 通讯作者: Meng-Qiu Long, Wu-Xing Zhou E-mail:mqlong@csu.edu.cn;wuxingzhou@hnu.edu.cn
  • 基金资助:
    This work was supported by the National Natural Science Foundation of China (Grant No. 12074115) and the Science and Technology Innovation Program of Hunan Province (Grant No. 2023RC3176).

Unveiling the thermal transport mechanisms in novel carbon-based graphene-like materials using machine-learning potential

Yao-Yuan Zhang(章耀元)1, Meng-Qiu Long(龙孟秋)2,†, Sai-Jie Cheng(程赛杰)3, and Wu-Xing Zhou(周五星)3,‡   

  1. 1 Dundee International Institute, Central South University, Changsha 410083, China;
    2 Hunan Key Laboratory of Super Micro-structure and Ultrafast Process, Central South University, Changsha 410083, China;
    3 School of Materials Science and Engineering, Hunan University of Science and Technology, Xiangtan 411201, China
  • Received:2025-01-26 Revised:2025-03-31 Accepted:2025-04-08 Online:2025-05-16 Published:2025-05-16
  • Contact: Meng-Qiu Long, Wu-Xing Zhou E-mail:mqlong@csu.edu.cn;wuxingzhou@hnu.edu.cn
  • Supported by:
    This work was supported by the National Natural Science Foundation of China (Grant No. 12074115) and the Science and Technology Innovation Program of Hunan Province (Grant No. 2023RC3176).

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摘要： This study presents a systematic investigation of thermal transport properties in a novel class of carbon-based graphene-like materials (AKCs). Through first-principles calculations combined with the phonon Boltzmann transport equation and machine-learning potential, we analyzed the lattice thermal conductivity and its microscopic mechanisms in three structures: AKC60, AKC33, and AKC41. The research reveals that these materials exhibit significant in-plane thermal conductivity at room temperature (191.0 W/m$\cdot$K, 122.6 W/m$\cdot$K, and 248.3 W/m$\cdot$K, respectively), though an order of magnitude lower than that of graphene. Through detailed analysis of phonon dispersion relations, group velocities, three-phonon scattering phase space, and Grüneisen parameters, we uncovered the physical origins of AKCs' relatively lower thermal conductivity. The findings indicate that despite AKC60's larger primitive cell, its better preservation of graphene's honeycomb structure leads to superior harmonic properties, resulting in higher thermal conductivity than that of AKC33 with its smaller primitive cell. These discoveries provide valuable guidance for AKCs' applications in future electronic devices.

关键词: density functional theory, thermal conductivity, two-dimensional materials

Abstract: This study presents a systematic investigation of thermal transport properties in a novel class of carbon-based graphene-like materials (AKCs). Through first-principles calculations combined with the phonon Boltzmann transport equation and machine-learning potential, we analyzed the lattice thermal conductivity and its microscopic mechanisms in three structures: AKC60, AKC33, and AKC41. The research reveals that these materials exhibit significant in-plane thermal conductivity at room temperature (191.0 W/m$\cdot$K, 122.6 W/m$\cdot$K, and 248.3 W/m$\cdot$K, respectively), though an order of magnitude lower than that of graphene. Through detailed analysis of phonon dispersion relations, group velocities, three-phonon scattering phase space, and Grüneisen parameters, we uncovered the physical origins of AKCs' relatively lower thermal conductivity. The findings indicate that despite AKC60's larger primitive cell, its better preservation of graphene's honeycomb structure leads to superior harmonic properties, resulting in higher thermal conductivity than that of AKC33 with its smaller primitive cell. These discoveries provide valuable guidance for AKCs' applications in future electronic devices.

Key words: density functional theory, thermal conductivity, two-dimensional materials

中图分类号:  (Methods of electronic structure calculations)

  • 71.15.-m
51.20.+d (Viscosity, diffusion, and thermal conductivity) 68.90.+g (Other topics in structure, and nonelectronic properties of surfaces and interfaces; thin films and low-dimensional structures)