中国物理B ›› 2025, Vol. 34 ›› Issue (11): 116101-116101.doi: 10.1088/1674-1056/adfdc4

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Efficient thermal rectification in nitrogen-doped carbon nanotube heterostructures

Zhibo Xing(邢志博)1, Yingguang Liu(刘英光)1,2,†, Haochen Liu(刘浩宸)1, Yahao Wang(王雅浩)1, Cheng Zhang(张成)1, and Ning Wu(吴宁)1   

  1. 1 Department of Power Engineering, School of Energy and Power Engineering, North China Electric Power University, Baoding 071003, China;
    2 Hebei Key Laboratory of Low Carbon and High Efficiency Power Generation Technology, North China Electric Power University, Baoding 071003, China
  • 收稿日期:2025-05-27 修回日期:2025-08-15 接受日期:2025-08-21 发布日期:2025-11-13
  • 通讯作者: Yingguang Liu E-mail:yingguang266@126.com
  • 基金资助:
    This work was supported by the National Natural Science Foundation of China (Grant No. 52476071) and the Natural Science Foundation of Hebei Province (Grant No. A2024502008).

Efficient thermal rectification in nitrogen-doped carbon nanotube heterostructures

Zhibo Xing(邢志博)1, Yingguang Liu(刘英光)1,2,†, Haochen Liu(刘浩宸)1, Yahao Wang(王雅浩)1, Cheng Zhang(张成)1, and Ning Wu(吴宁)1   

  1. 1 Department of Power Engineering, School of Energy and Power Engineering, North China Electric Power University, Baoding 071003, China;
    2 Hebei Key Laboratory of Low Carbon and High Efficiency Power Generation Technology, North China Electric Power University, Baoding 071003, China
  • Received:2025-05-27 Revised:2025-08-15 Accepted:2025-08-21 Published:2025-11-13
  • Contact: Yingguang Liu E-mail:yingguang266@126.com
  • Supported by:
    This work was supported by the National Natural Science Foundation of China (Grant No. 52476071) and the Natural Science Foundation of Hebei Province (Grant No. A2024502008).

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摘要： Carbon nanotubes (CNTs) are widely used in various fields owing to their unique properties. In this study, three different types of nitrogen-doped CNT heterojunctions were constructed: parallel-doped (PCNT), vertically doped (VCNT), and mesh-doped (MCNT). Non-equilibrium molecular dynamics (NEMD) simulations were conducted to investigate their heat flux and thermal rectification (TR) effects. The results show that heat flux preferentially flows from nitrogen-doped regions to undoped regions, exhibiting distinct thermal rectification behavior, with PCNT showing the most pronounced effect. Interestingly, the TR ratio of the zigzag PCNT is significantly higher than that of the armchair PCNT. Subsequently, we examined the effects of system length and diameter on the TR ratio of the PCNT and found that the TR ratio increases and then decreases with increasing model length. In addition, the effect of defect density on the heat flux of the PCNT is peculiar. The phonon density of states, phonon dispersion, participation ratio, and phonon spectral heat flux were analyzed to elucidate the thermal transport behavior of phonons in the nanotubes. This study provides insights into the development and design of nitrogen-doped CNT thermal rectifiers.

关键词: carbon nanotube heterojunction, nitrogen doping, thermal rectification, nonequilibrium molecular dynamics

Abstract: Carbon nanotubes (CNTs) are widely used in various fields owing to their unique properties. In this study, three different types of nitrogen-doped CNT heterojunctions were constructed: parallel-doped (PCNT), vertically doped (VCNT), and mesh-doped (MCNT). Non-equilibrium molecular dynamics (NEMD) simulations were conducted to investigate their heat flux and thermal rectification (TR) effects. The results show that heat flux preferentially flows from nitrogen-doped regions to undoped regions, exhibiting distinct thermal rectification behavior, with PCNT showing the most pronounced effect. Interestingly, the TR ratio of the zigzag PCNT is significantly higher than that of the armchair PCNT. Subsequently, we examined the effects of system length and diameter on the TR ratio of the PCNT and found that the TR ratio increases and then decreases with increasing model length. In addition, the effect of defect density on the heat flux of the PCNT is peculiar. The phonon density of states, phonon dispersion, participation ratio, and phonon spectral heat flux were analyzed to elucidate the thermal transport behavior of phonons in the nanotubes. This study provides insights into the development and design of nitrogen-doped CNT thermal rectifiers.

Key words: carbon nanotube heterojunction, nitrogen doping, thermal rectification, nonequilibrium molecular dynamics

中图分类号:  (Structure of nanoscale materials)

  • 61.46.-w
65.80.-g (Thermal properties of small particles, nanocrystals, nanotubes, and other related systems) 44.10.+i (Heat conduction) 31.15.xv (Molecular dynamics and other numerical methods) 47.61.-k (Micro- and nano- scale flow phenomena)