Thermoelectric Performance of various Benzo-difuran Wires

TL;DR

This study uses first principles calculations to analyze how molecular structure and side groups in benzo-difuran wires affect their thermoelectric properties, revealing that single bonds optimize thermopower.

Contribution

It provides new insights into how side group-induced Fano resonances and bond types influence thermoelectric performance in molecular wires.

Findings

Single bonds yield the highest thermopower (~22 μV/K) at room temperature.

Side groups induce Fano resonances that affect electron transport.

Thermopower values are comparable to the highest measured single-molecule thermopower.

Abstract

Using a first principles approach to electron transport, we calculate the electrical and thermoelectrical transport properties of a series of molecular wires containing benzo-difuran subunits. We demonstrate that the side groups introduce Fano resonances, the energy of which is changing with the electronegativity of selected atoms in it. We also study the relative effect of single, double or triple bonds along the molecular backbone and find that single bonds yield the highest thermopower, approximately 22$\mu$V/K at room temperature, which is comparable with the highest measured values for single-molecule thermopower reported to date.