Journal
PHYSICAL REVIEW B
Volume 81, Issue 23, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.81.235406
Keywords
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Funding
- Volkswagen Foundation
- European Union [IST-021285-2]
- Deutsche Forschungsgemeinschaft [SPP 1386]
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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 electron-like 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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