Investigation of coupling geometry and dimerization effects on thermoelectric properties of a C60 molecular transistor

TL;DR

This study explores how the coupling geometry and dimerization influence the thermoelectric properties of a C60 molecular transistor, revealing that increased connection points reduce conductance peaks, thermopower oscillations, and the figure of merit.

Contribution

It provides new insights into the effects of coupling geometry and dimerization on thermoelectric performance using Green function formalism.

Findings

Increasing connection points decreases conductance peaks.

Thermopower oscillations are reduced by more connection points.

The figure of merit is lowered with increased connection points.

Abstract

Thermoelectric properties of a C60 molecular transistor are studied using Green function formalism in linear response regime. A tight-binding model is used to investigate the effect of the dimerization and coupling geometry on the electrical conductance, thermopower, and figure of merit. Increase of the connection points between the molecule and electrodes results in decrease of the number of the peaks of the electrical conductance owing to the interference effects. In addition, oscillation of the thermopower is reduced by increase of the connection points. It is also observed that the kind of carriers participating in the energy transport is dependent on the coupling geometry. Results show that the increase of the connection points leads to the reduction of the figure of merit.