Length-dependent conductance and thermopower in single-molecule junctions of dithiolated oligophenylene derivatives : a density functional study

Pauly, Fabian; Viljas, Janne K.; Cuevas, Juan Carlos

Length-dependent conductance and thermopower in single-molecule junctions of dithiolated oligophenylene derivatives : a density functional study

Dateien

pauly_211816.pdfGröße: 523.25 KBDownloads: 262

Datum

2008

Autor:innen

Pauly, Fabian

Viljas, Janne K.

Cuevas, Juan Carlos

Open Access-Veröffentlichung

Open Access Green

Sammlungen

Physik

Publikationstyp

Zeitschriftenartikel

Publikationsstatus

Published

Erschienen in

Physical Review B. 2008, 78(3). ISSN 1098-0121. eISSN 1550-235X. Available under: doi: 10.1103/PhysRevB.78.035315

Zusammenfassung

We study theoretically the length dependence of both conductance and thermopower in metal-molecule-metal junctions made up of dithiolated oligophenylenes contacted to gold electrodes. We find that while the conductance decays exponentially with increasing molecular length, the thermopower increases linearly as suggested by recent experiments. We also analyze how these transport properties can be tuned with methyl side groups. Our results can be explained by considering the level shifts due to their electron-donating character as well as the tilt-angle dependence of conductance and thermopower. Qualitative features of the substituent effects in our density functional calculations are explained using a tight-binding model. In addition, we observe symmetry-related even-odd transmission channel degeneracies as a function of molecular length.

Fachgebiet (DDC)

530 Physik

Zitieren

ISO 690

PAULY, Fabian, Janne K. VILJAS, Juan Carlos CUEVAS, 2008. Length-dependent conductance and thermopower in single-molecule junctions of dithiolated oligophenylene derivatives : a density functional study. In: Physical Review B. 2008, 78(3). ISSN 1098-0121. eISSN 1550-235X. Available under: doi: 10.1103/PhysRevB.78.035315

BibTex

@article{Pauly2008Lengt-21181,
  year={2008},
  doi={10.1103/PhysRevB.78.035315},
  title={Length-dependent conductance and thermopower in single-molecule junctions of dithiolated oligophenylene derivatives : a density functional study},
  number={3},
  volume={78},
  issn={1098-0121},
  journal={Physical Review B},
  author={Pauly, Fabian and Viljas, Janne K. and Cuevas, Juan Carlos}
}

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