Length dependence of conductance in aromatic single-molecule junctions

Su Ying Quek, Hyoung Joon Choi, Steven G. Louie, J. B. Neaton

Research output: Contribution to journalArticle

125 Citations (Scopus)

Abstract

Using a scattering-state approach Incorporating self-energy corrections to the junction level alignment, the conductance G of oligophenyldiamine-Au junctions Is calculated and elucidated. In agreement with experiment, we find G decays exponentially with the number of phenyls with decay constant β = 1.7. A straightforward, parameter-free self-energy correction, including electronic exchange and correlations beyond density functional theory (DFT), is found to be essential for understanding the measured values of both G and β. Importantly, our results confirm quantitatively the picture of off-resonant tunneling In these systems and show that exchange and correlation effects absent from standard DFT calculations contribute significantly to β.

Original languageEnglish
Pages (from-to)3949-3953
Number of pages5
JournalNano letters
Volume9
Issue number11
DOIs
Publication statusPublished - 2009 Dec 11

Fingerprint

Density functional theory
phenyls
density functional theory
Resonant tunneling
Molecules
resonant tunneling
decay
molecules
alignment
Scattering
energy
scattering
electronics
Experiments

All Science Journal Classification (ASJC) codes

  • Bioengineering
  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanical Engineering

Cite this

Quek, Su Ying ; Choi, Hyoung Joon ; Louie, Steven G. ; Neaton, J. B. / Length dependence of conductance in aromatic single-molecule junctions. In: Nano letters. 2009 ; Vol. 9, No. 11. pp. 3949-3953.
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Length dependence of conductance in aromatic single-molecule junctions. / Quek, Su Ying; Choi, Hyoung Joon; Louie, Steven G.; Neaton, J. B.

In: Nano letters, Vol. 9, No. 11, 11.12.2009, p. 3949-3953.

Research output: Contribution to journalArticle

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