Optimization of the Thermoelectric Figure of Merit in Crystalline C₆₀ with Intercalation Chemistry
Author(s)Kim, Jeong Yun; Grossman, Jeffrey C.
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Crystalline C₆₀ is an appealing candidate material for thermoelectric (TE) applications due to its extremely low thermal conductivity and potentially high electrical conductivity with metal atom intercalation. We investigate the TE properties of crystalline C₆₀ intercalated with alkali and alkaline earth metals using both classical and quantum mechanical calculations. For the electronic structure, our results show that variation of intercalated metal atoms has a large impact on energy dispersions, which leads to broad tunability of the power factor. For the thermal transport, we show that dopants introduce strong phonon scattering into crystalline C₆₀, leading to considerably lower thermal conductivity. Taking both into account, our calculations suggest that appropriate choice of metal atom intercalation in crystalline C₆₀ could yield figures of merit near 1 at room temperature.
DepartmentMassachusetts Institute of Technology. Department of Materials Science and Engineering
American Chemical Society (ACS)
Kim, Jeong Yun, and Grossman, Jeffrey C. “Optimization of the Thermoelectric Figure of Merit in Crystalline C₆₀ with Intercalation Chemistry.” Nano Letters 16, 7 (July 2016): 4203–4209 © 2016 American Chemical Society
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