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 journalArticlepeer-review

10 Citations (Scopus)


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
Issue number4 B
Publication statusPublished - 2005 Apr


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


Dive into the research topics of 'Electronic and transport properties of doped organic molecules for molecular wire applications'. Together they form a unique fingerprint.

Cite this