Energy transfer and thermoelectricity in molecular junctions in non-equilibrated solvents

Henning Kirchberg*, Abraham Nitzan

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


We consider a molecular junction immersed in a solvent where the electron transfer is dominated by Marcus-type steps. However, the successive nature of the charge transfer through the junction does not imply that the solvent reaches thermal equilibrium throughout the transport. In our previous work [Kirchberg et al., J. Phys. Chem. Lett. 11, 1729 (2020)], we have determined the nonequilibrium distribution of the solvent where its dynamics, expressed by a friction, is considered in two limiting regimes of fast and slow solvent relaxation. In dependence of the nonequilibrium solvent dynamics, we investigate now the electrical, thermal, and thermoelectric properties of the molecular junction. We show that by suitable tuning of the friction, we can reduce the heat dissipation into the solvent and enhance the heat transfer between the electrodes. Interestingly, we find that the Seebeck coefficient grows significantly by adapting the solvent friction in both regimes.

Original languageEnglish
Article number094306
JournalJournal of Chemical Physics
Issue number9
StatePublished - 7 Mar 2022
Externally publishedYes


FundersFunder number
National Science FoundationCHE1953701
University of Pennsylvania


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