Abstract
Thermal and electron transport through organic molecules attached to three-dimensional gold electrodes in two different configurations, namely para and meta with thiol-terminated junctions is studied theoretically in the linear response regime using Green’s function formalism. We used thiol-terminated (–SH bond) benzene units and found a positive thermopower because the highest occupied molecular orbital (HOMO) is near the Fermi energy level. We investigated the influence of molecular length and molecular junction geometry on the thermoelectric properties. Our results show that the thermoelectric properties are highly sensitive to the coupling geometry and the molecular length. In addition, we observed that the interference effects and increasing molecular length can increase the thermoelectric efficiency of device in a specific configuration.
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