Electron transport through heterocyclic molecule: Ab initio molecular orbital theory

W. W. Cheng, Y. X. Liao, H. Chen, R. Note, H. Mizuseki, Y. Kawazoe

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)


We have calculated the electron transport properties of molecule wires by an ab initio molecule orbital theory on the basis of the first-principles density functional theory (DFT) and the non-equilibrium Green function (NEGF) technique. The wires are made of heterocyclic molecule (furan, thiophene, and pyrrole, shown in first figure), in contact with the atomic scale Au electrodes. The results of our calculation reveal: (1) the furan has a much high conductance in contrast to the others and (2) the heteroatom can significantly affect the transport property by changing electronic structure of the heterocyclic molecule. We find the step-like I-V feature qualitative agreement with the experimental findings.

Original languageEnglish
Pages (from-to)412-416
Number of pages5
JournalPhysics Letters, Section A: General, Atomic and Solid State Physics
Issue number5-6
Publication statusPublished - 2004 Jun 14


  • 31.15.Ar
  • 73.23.-b
  • 85.65.+h
  • DFT
  • Electron transport
  • Heterocyclic
  • NEGF
  • Step-like


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