Effects of charge-dependent vibrational frequencies and anharmonicities in transport through molecules

Jens Koch*, Felix Von Oppen

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

44 Scopus citations

Abstract

As a step towards a more realistic modeling of vibrations in single-molecule devices, we investigate the effects of charge-dependent vibrational frequencies and anharmonic potentials on electronic transport. For weak phonon relaxation, we find that in both cases vibrational steps split into a multitude of substeps. This effectively leads to a bias-dependent broadening of vibrational features in current-voltage and conductance characteristics, which provides a fingerprint of nonequilibrium vibrations whenever other broadening mechanisms are secondary. In the case of an asymmetric molecule-lead coupling, we observe that frequency differences can also cause negative differential conductance.

Original languageEnglish (US)
Article number113308
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume72
Issue number11
DOIs
StatePublished - Sep 15 2005

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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