Remarkable thermoelectric performance of carbon-based schwarzites

X Zhu and M Yang and ZM Wang and BC He and H Chen and XL Zhang and XM Yang and B Wang and H Zhang, ADVANCED COMPOSITES AND HYBRID MATERIALS, 6, 11 (2023).

DOI: 10.1007/s42114-022-00595-z

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 C-n (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 (T-z) of this structure in the low-temperature region. Schwarzite C-8 reaches a maximum T-z value of 4.91 at 255 K, while schwarzite C-11 achieves a maximum T-z value of 4.61 at 360 K. This study provides a new type of carbon-based thermoelectric material, whose T-z is higher than the existing carbon-based thermoelectric materials.

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