Optimization of the Thermoelectric Figure of Merit in Crystalline C-60 with Intercalation Chemistry

JY Kim and JC Grossman, NANO LETTERS, 16, 4203-4209 (2016).

DOI: 10.1021/acs.nanolett.6b01073

Crystalline C-60 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 C-60 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 C-60, leading to considerably lower thermal conductivity. Taking both into account, our calculations suggest that appropriate choice of metal atom intercalation in crystalline C-60 could yield figures of merit near 1 at room temperature.

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