Thermal transport of molecular junctions in the pair tunneling regime

TL;DR

This paper investigates thermal and electrical transport in molecular junctions with negative charging energy, analyzing conductance, thermopower, and heat rectification effects using the Anderson model and rate equations.

Contribution

It introduces a theoretical analysis of thermal transport in molecules with negative U, including analytic formulas and nonlinear effects like heat rectification.

Findings

Heat current rectification can be controlled by gate voltage.

Thermal conductance shows deviations from Wiedemann-Franz law.

Transport coefficients are derived analytically in the weak coupling limit.

Abstract

Charge and heat transport through a single molecule tunnel-coupled to external normal electrodes have been studied. The molecule with sufficiently strong interaction between lectrons and vibrational internal degrees of freedom can be characterized by the negative effective charging energy U$<0$. Such a molecule has been considered and modeled by the Anderson Hamiltonian. The electrical conductance, thermopower and thermal conductance of the system have been calculated as a function of gate voltage in the weak coupling limit within the rate equation approach. In the linear regime the analytic formulae for the transport coefficients in the pair dominated tunneling are presented. The effects found in the nonlinear transport include {\it inter alia} the rectification of the heat current. The sense of forward (reverse) direction, however, depends on the tuning parameter and can be controlled by the gate voltage. We also discuss the quantitation of the thermal conductance and the departures from the Wiedemann-Franz law.