Current-voltage characteristics through a single light-sensitive molecule

Chun Zhang, Yao He, Hai Ping Cheng*, Yongqiang Xue, Mark A. Ratner, X. G. Zhang, Predrag Krstic

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

98 Scopus citations


A light-sensitive molecular switch based on single azobenzene molecule has been proposed recently. Here we investigate the stability of the molecular switch under finite bias. Using a first-principles method that combines the nonequilibrium Green's function technique and density functional theory, we compute the current-voltage curves for both trans and cis configurations of the azobenzene molecule connected to two gold leads between bias voltages of 0 and 1 V. We find that the current through the trans configuration is significantly higher than that through the cis configuration for most biases, suggesting that the molecular switch proposed previously is stable under the finite bias. A negative differential conductance (NDR) is found for the cis configuration at 0.8 V. Analysis of the band structure of the leads and the molecular states reveals that the transmission through the highest occupied molecular orbital state of the molecule is suppressed significantly at this bias voltage, which causes the NDR.

Original languageEnglish (US)
Article number125445
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number12
StatePublished - Apr 7 2006

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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