Thermoelectric Signatures of Coherent Transport in Single-Molecule Heterojunctions

An exact expression for the heat current in an interacting nanostructure is derived and used to calculate the thermoelectric response of three representative single-molecule junctions formed from isoprene, 1,3-benzenedithiol, and [18]-annulene. Dramatic enhancements of the thermopower S and Lorenz number L are predicted when the junction is tuned across a node in the transmission function, with universal maximum values S(max) = (pi/3(1/2))(k(B)/e) and L(max) = (7pi(2)/5)(k(B)(2)/e(2)). The effect of a finite minimum transmission probability due, e.g., to incoherent processes or additional nonresonant channels, is also considered.