Electronic transport mechanism of a molecular electronic device: Structural effects and terminal atoms

Jun Qiang Lu, Jian Wu, Hao Chen, Wenhui Duan, Bing Lin Gu, Yoshiyuki Kawazoe

Research output: Contribution to journalArticle

39 Citations (Scopus)

Abstract

A molecule containing a nitroamine redox center (2′-amino-4- ethynylphenyl-4′-ethynylphenyl-5′-nitro-1-benzenethiol), which is attached by gold electrodes from both sides, is studied by using ab initio theories and Green's function formalisms. We find that the twisting of the middle benzene ring will greatly change the electronic transport properties of the molecular devices, and observe crucial effects of the terminal atoms of the molecule on transport. We show that the coupling between the molecule and the two electrodes and the energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital of the molecule dominate the transport properties.

Original languageEnglish
Pages (from-to)154-158
Number of pages5
JournalPhysics Letters, Section A: General, Atomic and Solid State Physics
Volume323
Issue number1-2
DOIs
Publication statusPublished - 2004 Mar 15

Keywords

  • 72.80.Le
  • 73.40.Gk
  • 73.40.Jn
  • 85.65.+h

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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