Electronic and transport properties of doped organic molecules for molecular wire applications

Rodion V. Belosludov, Amir A. Farajian, Hidetoshi Baba, Hiroshi Mizuseki, Yoshiyuki Kawazoe

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

Electronic transport through a doped polythiophene (PT) fragments and metal porphyrin molecules, which can be used in molecular wire applications, has been investigated using the nonequilibrium Green's function formalism of quantum transport and the density functional theory (DFT) of electronic structures with local orbital basis sets. The conductance of a PT fragment is increased by Na doping. A Na-doped PT chain can be isolated using a nanotube of cross-linking α-cyclodextrin (CD) molecules. The results also show that the metal atoms enhance the conductivity of the porphyrin molecule. Moreover, the Au-molecule contact is a very important factor for realizing a molecular wire based on porphyrin molecules because the conductance strongly depends on the type of contact.

Original languageEnglish
Pages (from-to)2823-2825
Number of pages3
JournalJapanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Volume44
Issue number4 B
DOIs
Publication statusPublished - 2005 Apr 1

Keywords

  • DFT method
  • Doped polythiophene
  • Electron transport
  • Metal porphyrin
  • Nonequlibrium Green's function technique
  • α-CDs

ASJC Scopus subject areas

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

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