Current rectification through π-π Stacking in multilayered donor-acceptor cyclophanes

研究成果: ジャーナルへの寄稿記事

20 引用 (Scopus)

抄録

Extended π-stacked molecules have attracted much attention since they play an essential role in both electronic devices and biological systems. In this article electron transport properties of a series of multilayered cyclophanes with the hydroquinone donor and quinone acceptor units in the external positions are theoretically studied with applications to molecular rectifiers in mind. Calculations of electron transport through the π-π stacked structures in the multilayered cyclophanes are performed by using nonequilibrium Green's function method combined with density functional theory. Calculated transmission spectra show that the conductance decreases exponentially with the length of the molecule with a decay factor of 0.75 Å-1, which lies for the values between π-conjugated molecules and σ-bonded molecules. Applied bias calculations provide current-voltage curves, which exhibit good rectifying behavior. The rectification mechanism in the coherent transport regime is qualitatively explained by the response of the frontier orbital energy levels, especially LUMO levels, to the applied bias, where the rectifying direction is expected to be opposite to the Aviram-Ratner model. The maximum value of rectification ratio increases with an increase in the number of stacking layers due to the effective separation of the donor and acceptor parts, where effects from the opposite electrodes to the donor and acceptor are negligible. Multilayered donor-acceptor cyclophanes are suitable materials for investigating the relationship among electron transport properties, rectification properties, and molecular length (separation between the donor and acceptor parts).

元の言語英語
ページ(範囲)26625-26635
ページ数11
ジャーナルJournal of Physical Chemistry C
116
発行部数50
DOI
出版物ステータス出版済み - 12 20 2012

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rectification
Electron transport properties
Molecules
molecules
transport properties
electrons
rectifiers
quinones
Biological systems
Green's function
Electron energy levels
Density functional theory
Green's functions
energy levels
density functional theory
orbitals
Electrodes
electrodes
Electric potential
electric potential

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry

これを引用

Current rectification through π-π Stacking in multilayered donor-acceptor cyclophanes. / Tsuji, Yuta; Yoshizawa, Kazunari.

:: Journal of Physical Chemistry C, 巻 116, 番号 50, 20.12.2012, p. 26625-26635.

研究成果: ジャーナルへの寄稿記事

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