Optimization of the Thermoelectric Figure of Merit in Crystalline C60 with Intercalation Chemistry.
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.
Department of Materials Science and Engineering, Massachusetts Institute of Technology , Cambridge, Massachusetts 02139, United States.
Jeong Yun
JY
Kim
Department of Materials Science and Engineering, Massachusetts Institute of Technology , Cambridge, Massachusetts 02139, United States.
Jeffrey C
JC
Grossman
Crystalline C60; charge transport; intercalation chemistry; organic thermoelectric materials; thermal transport