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182. 


Engineering the figure of merit and thermopower in single-molecule devices connected to semiconducting electrodes



D. Nozaki, H. Sevincli, W. Li, R. Gutierrez, and G. Cuniberti

Physical Review B 81, 235406 (2010)

We propose a possible route to achieve high thermoelectric efficiency in molecular junctions by combining a local chemical tuning of the molecular electronic states with the use of semiconducting electrodes. The former allows to control the position of the highest-occupied molecular orbital (HOMO) transmission resonance with respect to the Fermi energy while the latter fulfills a twofold purpose: the suppression of electronlike contributions to the thermopower and the cutoff of the HOMO transmission tails into the semiconductor band gap. As a result a large thermopower can be obtained. Our results strongly suggest that large figures of merit in such molecular junctions can be achieved.



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doi absolute link10.1103/PhysRevB.81.235406
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online abstractarXiv preprint: 0908.0438
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