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Remarkable thermoelectric performance of carbon-based schwarzites

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Abstract

Thermoelectric materials have potential applications in waste heat recovery and solid-state cooling due to the direct energy conversion between heat and electricity. Among the reported materials, carbon-based materials have a promising prospect in commercialization due to their nontoxic and abundant properties and solution machinability. Based on density functional theory (DFT) and Boltzmann transport equation (BTE), we have investigated the electronic and thermoelectric transport properties of schwarzite Cn (n is the chiral parameter of carbon nanotubes (n, 0)), a new carbon-based material. The carbon atoms at the junction of the material present a weak chemical bond state, and the charges are concentrated at the junction, which makes schwarzites have good conductivity and reactivity. In this paper, we select n = 6, 7, 8, 9, 10, 11, and 12 to explore the properties of schwarzites. The dual-polarization effect promotes the peak thermoelectric figure of merit (zT) of this structure in the low-temperature region. Schwarzite C8 reaches a maximum zT value of 4.91 at 255 K, while schwarzite C11 achieves a maximum zT value of 4.61 at 360 K. This study provides a new type of carbon-based thermoelectric material, whose zT is higher than the existing carbon-based thermoelectric materials.

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Data available on request from the authors.

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Funding

This study was funded by the Basic Science Center Program for Ordered Energy Conversion of the National Natural Science Foundation of China (Nos. 51888103, 52076080, 51606192, and 51720105007) and the CAS Pioneer Hundred Talents Program.

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Authors and Affiliations

  1. Hebei Key Laboratory of Low Carbon and High Efficiency Power Generation Technology, Department of Power Engineering, North China Electric Power University, Baoding, 071003, Hebei, China

    Xu Zhu, Bingchen He & Xueming Yang

  2. Institute of Engineering Thermophysics, Chinese Academy of Sciences, Beijing, 100190, China

    Xu Zhu, Ming Yang, Ziman Wang, Hao Chen & Hang Zhang

  3. University of Chinese Academy of Sciences, Beijing, 100049, China

    Ming Yang, Ziman Wang & Hang Zhang

  4. College of Mechanical and Electrical Engineering, Northeast Forestry University, Harbin, 150040, China

    Hao Chen & Xingli Zhang

  5. College of Materials Science and Engineering, Taiyuan University of Science and Technology, Taiyuan, 030024, China

    Bin Wang

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  1. Xu Zhu
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  2. Ming Yang
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  4. Bingchen He
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Contributions

M.Y., X.M.Y., B.W., and H.Z. supervised the project. X.Z. and M.Y. conceived the idea. X.Z., M.Y., Z.M.W., B.C.H., and H.C. performed theoretical calculations. All listed authors agree to all manuscript contents, the author list and its order and the author contribution statements.

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Correspondence to Xueming Yang, Bin Wang or Hang Zhang.

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Xu Zhu and Ming Yang equally contributed to this study.

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Zhu, X., Yang, M., Wang, Z. et al. Remarkable thermoelectric performance of carbon-based schwarzites. Adv Compos Hybrid Mater 6, 11 (2023). https://doi.org/10.1007/s42114-022-00595-z

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