Giant thermopower and figure of merit in single-molecule devices

TL;DR

This paper demonstrates that molecules with Fano resonances can achieve significantly enhanced thermopower and thermoelectric efficiency, offering promising avenues for molecular thermoelectric devices.

Contribution

It reveals how Fano resonances in molecular transmission can be tuned to greatly increase thermopower and figure of merit in single-molecule devices.

Findings

Fano resonances dramatically enhance thermopower and ZT

Molecules with Fano resonances outperform conventional molecules in thermoelectric efficiency

Tuning Fano resonances allows control over thermoelectric properties

Abstract

We present a study of the thermopower $S$ and the dimensionless figure of merit $ZT$ in molecules sandwiched between gold electrodes. We show that for molecules with side groups, the shape of the transmission coefficient can be dramatically modified by Fano resonances near the Fermi energy, which can be tuned to produce huge increases in $S$ and $ZT$. This shows that molecules exhibiting Fano resonances have a high efficiency of thermoelectric cooling which is not present for conventional un-gated molecules with only delocalized states along their backbone.