Gate-controlled current and inelastic electron tunneling spectrum of benzene: A self-consistent study

Y. Y. Liang, H. Chen, H. Mizuseki, Y. Kawazoe

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)

Abstract

We use density functional theory based nonequilibrium Green's function to self-consistently study the current through the 1,4-benzenedithiol (BDT). The elastic and inelastic tunneling properties through this Au-BDT-Au molecular junction are simulated, respectively. For the elastic tunneling case, it is found that the current through the tilted molecule can be modulated effectively by the external gate field, which is perpendicular to the phenyl ring. The gate voltage amplification comes from the modulation of the interaction between the electrodes and the molecules in the junctions. For the inelastic case, the electron tunneling scattered by the molecular vibrational modes is considered within the self-consistent Born approximation scheme, and the inelastic electron tunneling spectrum is calculated.

Original languageEnglish
Article number144113
JournalJournal of Chemical Physics
Volume134
Issue number14
DOIs
Publication statusPublished - 2011 Apr 14

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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