Theoretical study of donor-π-bridge-acceptor unimolecular electric rectifier

研究成果: ジャーナルへの寄稿記事

110 引用 (Scopus)

抄録

The electrical rectifying properties of a single-molecule nanowire from the type donor-π-bridge-acceptor are investigated by means of the nonequilibrium Green's function method, combined with density functional theory (NEGF-DFT). The investigated nanowire is an oligo-1,4-phenylene ethylene with π-donor and π-acceptor groups attached on opposite sides of the molecule. The donor and acceptor wires are separated by a π-bridge, in contrast to the Aviram-Ratner rectifier, which is a donor-σ-bridge-acceptor diode. A model more similar to the real molecular electronic device is considered with relaxation of the molecular geometry, under the interaction with external electric field, taking into account its influence on the electronic properties of the nanowire. An asymmetric current-bias (I-V) diagram is observed, with a conductance ratio of 7. The analysis of the spatial distribution of frontier orbitals, the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gaps, and the transmission spectra give an inside view of the observed results.

元の言語英語
ページ(範囲)11698-11705
ページ数8
ジャーナルJournal of Physical Chemistry C
111
発行部数31
DOI
出版物ステータス出版済み - 8 9 2007

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Electric rectifiers
rectifiers
Nanowires
nanowires
Molecular orbitals
molecular orbitals
Molecular electronics
Molecules
Bias currents
molecular electronics
Green's function
Electronic properties
Spatial distribution
Density functional theory
molecules
Ethylene
spatial distribution
Diodes
ethylene
Green's functions

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

Theoretical study of donor-π-bridge-acceptor unimolecular electric rectifier. / Staykov, Aleksandar Tsekov; Nozaki, Daijiro; Yoshizawa, Kazunari.

:: Journal of Physical Chemistry C, 巻 111, 番号 31, 09.08.2007, p. 11698-11705.

研究成果: ジャーナルへの寄稿記事

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abstract = "The electrical rectifying properties of a single-molecule nanowire from the type donor-π-bridge-acceptor are investigated by means of the nonequilibrium Green's function method, combined with density functional theory (NEGF-DFT). The investigated nanowire is an oligo-1,4-phenylene ethylene with π-donor and π-acceptor groups attached on opposite sides of the molecule. The donor and acceptor wires are separated by a π-bridge, in contrast to the Aviram-Ratner rectifier, which is a donor-σ-bridge-acceptor diode. A model more similar to the real molecular electronic device is considered with relaxation of the molecular geometry, under the interaction with external electric field, taking into account its influence on the electronic properties of the nanowire. An asymmetric current-bias (I-V) diagram is observed, with a conductance ratio of 7. The analysis of the spatial distribution of frontier orbitals, the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gaps, and the transmission spectra give an inside view of the observed results.",
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N2 - The electrical rectifying properties of a single-molecule nanowire from the type donor-π-bridge-acceptor are investigated by means of the nonequilibrium Green's function method, combined with density functional theory (NEGF-DFT). The investigated nanowire is an oligo-1,4-phenylene ethylene with π-donor and π-acceptor groups attached on opposite sides of the molecule. The donor and acceptor wires are separated by a π-bridge, in contrast to the Aviram-Ratner rectifier, which is a donor-σ-bridge-acceptor diode. A model more similar to the real molecular electronic device is considered with relaxation of the molecular geometry, under the interaction with external electric field, taking into account its influence on the electronic properties of the nanowire. An asymmetric current-bias (I-V) diagram is observed, with a conductance ratio of 7. The analysis of the spatial distribution of frontier orbitals, the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gaps, and the transmission spectra give an inside view of the observed results.

AB - The electrical rectifying properties of a single-molecule nanowire from the type donor-π-bridge-acceptor are investigated by means of the nonequilibrium Green's function method, combined with density functional theory (NEGF-DFT). The investigated nanowire is an oligo-1,4-phenylene ethylene with π-donor and π-acceptor groups attached on opposite sides of the molecule. The donor and acceptor wires are separated by a π-bridge, in contrast to the Aviram-Ratner rectifier, which is a donor-σ-bridge-acceptor diode. A model more similar to the real molecular electronic device is considered with relaxation of the molecular geometry, under the interaction with external electric field, taking into account its influence on the electronic properties of the nanowire. An asymmetric current-bias (I-V) diagram is observed, with a conductance ratio of 7. The analysis of the spatial distribution of frontier orbitals, the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gaps, and the transmission spectra give an inside view of the observed results.

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