中国物理B ›› 2026, Vol. 35 ›› Issue (3): 37301-037301.doi: 10.1088/1674-1056/ae1950

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Improve thermoelectric properties of graphene nanoribbons based on resonant structure engineering

Yu-Xuan Kang(康宇轩)1,2, Shi-Yun Xiong(熊世云)3,†, and Hong-Liang Yi(易红亮)1,2,‡   

  1. 1 School of Energy Science and Engineering, Harbin Institute of Technology, Harbin 150001, China;
    2 Key Laboratory of Aerospace Thermophysics, Ministry of Industry and Information Technology, Harbin 150001, China;
    3 Guangzhou Key Laboratory of Low-Dimensional Materials and Energy Storage Devices, School of Materials and Energy, Guangdong University of Technology, Guangzhou 510006, China
  • 收稿日期:2025-08-14 修回日期:2025-10-23 接受日期:2025-10-30 发布日期:2026-02-12
  • 通讯作者: Shi-Yun Xiong, Hong-Liang Yi E-mail:syxiong@gdut.edu.cn;yihongliang@hit.edu.cn
  • 基金资助:
    This project was supported by the National Natural Science Foundation of China (Grant Nos. U22A20210 and 12174276) and the Basic and Applied Basic Research Foundation of Guangdong Province (Grant No. 2024A1515010521).

Improve thermoelectric properties of graphene nanoribbons based on resonant structure engineering

Yu-Xuan Kang(康宇轩)1,2, Shi-Yun Xiong(熊世云)3,†, and Hong-Liang Yi(易红亮)1,2,‡   

  1. 1 School of Energy Science and Engineering, Harbin Institute of Technology, Harbin 150001, China;
    2 Key Laboratory of Aerospace Thermophysics, Ministry of Industry and Information Technology, Harbin 150001, China;
    3 Guangzhou Key Laboratory of Low-Dimensional Materials and Energy Storage Devices, School of Materials and Energy, Guangdong University of Technology, Guangzhou 510006, China
  • Received:2025-08-14 Revised:2025-10-23 Accepted:2025-10-30 Published:2026-02-12
  • Contact: Shi-Yun Xiong, Hong-Liang Yi E-mail:syxiong@gdut.edu.cn;yihongliang@hit.edu.cn
  • Supported by:
    This project was supported by the National Natural Science Foundation of China (Grant Nos. U22A20210 and 12174276) and the Basic and Applied Basic Research Foundation of Guangdong Province (Grant No. 2024A1515010521).

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摘要： Resonant graphene nanoribbons (GNRs), consisting of GNRs with engineered resonant side structures, offer a promising route to suppress low-frequency phonon transport and significantly reduce lattice thermal conductivity, thereby enhancing thermoelectric performance. In this work, we investigate the thermoelectric properties of resonant GNRs using molecular dynamics simulations combined with the linear-scaling quantum transport (LSQT) method, explicitly accounting for electron–phonon coupling. Our results indicate that while resonance structures moderately degrade the electrical conductivity and Seebeck coefficient, they dramatically reduce the lattice thermal conductivity, which far outweighs the electronic transport losses and leads to an overall improvement in thermoelectric performance. By optimizing the key geometric parameters of the resonant structures — height (HRe) and period (Lp) — we achieve a peak ZT of 0.135 at HRe = 1.5 nm and L p = 7 nm, representing a threefold enhancement over pristine GNRs. This improvement stems from the decoupling of phonon and electron transport, enabled by resonant phonon localization. Our findings not only elucidate the role of resonant structures in tuning thermoelectric properties but also provide a general strategy for designing high-performance low-dimensional thermoelectric materials through targeted phonon engineering.

关键词: thermoelectric properties, graphene nanoribbons, resonant structure, thermal conductivity

Abstract: Resonant graphene nanoribbons (GNRs), consisting of GNRs with engineered resonant side structures, offer a promising route to suppress low-frequency phonon transport and significantly reduce lattice thermal conductivity, thereby enhancing thermoelectric performance. In this work, we investigate the thermoelectric properties of resonant GNRs using molecular dynamics simulations combined with the linear-scaling quantum transport (LSQT) method, explicitly accounting for electron–phonon coupling. Our results indicate that while resonance structures moderately degrade the electrical conductivity and Seebeck coefficient, they dramatically reduce the lattice thermal conductivity, which far outweighs the electronic transport losses and leads to an overall improvement in thermoelectric performance. By optimizing the key geometric parameters of the resonant structures — height (HRe) and period (Lp) — we achieve a peak ZT of 0.135 at HRe = 1.5 nm and L p = 7 nm, representing a threefold enhancement over pristine GNRs. This improvement stems from the decoupling of phonon and electron transport, enabled by resonant phonon localization. Our findings not only elucidate the role of resonant structures in tuning thermoelectric properties but also provide a general strategy for designing high-performance low-dimensional thermoelectric materials through targeted phonon engineering.

Key words: thermoelectric properties, graphene nanoribbons, resonant structure, thermal conductivity

中图分类号:  (Thermoelectric effects)

  • 73.50.Lw
74.25.fc (Electric and thermal conductivity) 73.63.-b (Electronic transport in nanoscale materials and structures) 81.05.U- (Carbon/carbon-based materials)