Improve thermoelectric properties of graphene nanoribbons based on resonant structure engineering

doi:10.1088/1674-1056/ae1950

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 (H_Re) and period (L_p) — we achieve a peak ZT of 0.135 at H_Re = 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.

Keywords: thermoelectric properties graphene nanoribbons resonant structure thermal conductivity

Received: 14 August 2025
Revised: 23 October 2025
Accepted manuscript online: 30 October 2025

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

Fund: 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).

Corresponding Authors: Shi-Yun Xiong, Hong-Liang Yi
E-mail: syxiong@gdut.edu.cn;yihongliang@hit.edu.cn

Cite this article:

Yu-Xuan Kang(康宇轩), Shi-Yun Xiong(熊世云), and Hong-Liang Yi(易红亮) Improve thermoelectric properties of graphene nanoribbons based on resonant structure engineering 2026 Chin. Phys. B 35 037301

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Improve thermoelectric properties of graphene nanoribbons based on resonant structure engineering

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