Theoretical analysis for a molecular resonant tunneling diode

Chiranjib Majumder, Hiroshi Mizuseki, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)


A theoretical investigation was carried out to study the electronic and geometric structure of a conjugated poly-phenyl-based molecular resonant tunneling diode, which was experimentally demonstrated to behave like a molecular resonant tunneling diode. The molecule under investigation consists of thrȩe phenyl rings connected via two acetylene functional groups, where two H atoms of the middle phenyl ring were replaced by -NH2 and -NO2 groups. The electron transport behavior through this molecule was interpreted from the spatial orientation of the lowest unoccupied molecular Orbitals, which extend across the molecule. The result indicates that approximately 2.2 eV bias voltage is required for the electronic transport to be observed, which is in good agreement with experimental results.

Original languageEnglish
Pages (from-to)2770-2773
Number of pages4
JournalJapanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Issue number4 B
Publication statusPublished - 2002 Apr


  • Density functional theory
  • Electron transport
  • Electronic structure
  • Hartree-fock
  • Molecular electronic

ASJC Scopus subject areas

  • Engineering(all)
  • Physics and Astronomy(all)


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