Molecular rectifier based on π-π Stacked charge transfer complex

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Abstract

Electron transport through π-π stacked materials has been studied theoretically and experimentally so far with versatile applications in mind. In this paper a novel π-π stacked molecular rectifier is proposed. Electron transport properties through cyclophane-type quinhydrone are investigated by using nonequilibrium Green's function method combined with density functional theory. The investigated molecule has a quinhydrone structure comprised of π-π stacked donor (hydroquinone) and acceptor (benzoquinone) pair due to the in-phase orbital interaction between the HOMO of hydroquinone and the LUMO of benzoquinone. A computed current-voltage curve shows rectifying behavior in the direction perpendicular to the ring plane. The maximum value of rectification ratio of 2.37 is obtained at 0.8 V. In this system the LUMO level plays a key role, and asymmetrical evolution of the LUMO level for positive and negative biases leads to the rectifying behavior. The present study is a basic step for further functionalization of a molecular rectifier based on transannular electron transport. The understanding of insight into the electron transport through a π-π stacked system will provide motivation for design of future molecular devices.

Original languageEnglish
Pages (from-to)2575-2580
Number of pages6
JournalJournal of Physical Chemistry C
Volume116
Issue number3
DOIs
Publication statusPublished - Jan 26 2012

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rectifiers
Charge transfer
charge transfer
quinones
Electron transport properties
electrons
Green's function
Density functional theory
rectification
Molecules
Green's functions
transport properties
Electric potential
density functional theory
orbitals
Electron Transport
rings
electric potential
curves
molecules

All Science Journal Classification (ASJC) codes

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

Cite this

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title = "Molecular rectifier based on π-π Stacked charge transfer complex",
abstract = "Electron transport through π-π stacked materials has been studied theoretically and experimentally so far with versatile applications in mind. In this paper a novel π-π stacked molecular rectifier is proposed. Electron transport properties through cyclophane-type quinhydrone are investigated by using nonequilibrium Green's function method combined with density functional theory. The investigated molecule has a quinhydrone structure comprised of π-π stacked donor (hydroquinone) and acceptor (benzoquinone) pair due to the in-phase orbital interaction between the HOMO of hydroquinone and the LUMO of benzoquinone. A computed current-voltage curve shows rectifying behavior in the direction perpendicular to the ring plane. The maximum value of rectification ratio of 2.37 is obtained at 0.8 V. In this system the LUMO level plays a key role, and asymmetrical evolution of the LUMO level for positive and negative biases leads to the rectifying behavior. The present study is a basic step for further functionalization of a molecular rectifier based on transannular electron transport. The understanding of insight into the electron transport through a π-π stacked system will provide motivation for design of future molecular devices.",
author = "Yuta Tsuji and Staykov, {Aleksandar Tsekov} and Kazunari Yoshizawa",
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AU - Tsuji, Yuta

AU - Staykov, Aleksandar Tsekov

AU - Yoshizawa, Kazunari

PY - 2012/1/26

Y1 - 2012/1/26

N2 - Electron transport through π-π stacked materials has been studied theoretically and experimentally so far with versatile applications in mind. In this paper a novel π-π stacked molecular rectifier is proposed. Electron transport properties through cyclophane-type quinhydrone are investigated by using nonequilibrium Green's function method combined with density functional theory. The investigated molecule has a quinhydrone structure comprised of π-π stacked donor (hydroquinone) and acceptor (benzoquinone) pair due to the in-phase orbital interaction between the HOMO of hydroquinone and the LUMO of benzoquinone. A computed current-voltage curve shows rectifying behavior in the direction perpendicular to the ring plane. The maximum value of rectification ratio of 2.37 is obtained at 0.8 V. In this system the LUMO level plays a key role, and asymmetrical evolution of the LUMO level for positive and negative biases leads to the rectifying behavior. The present study is a basic step for further functionalization of a molecular rectifier based on transannular electron transport. The understanding of insight into the electron transport through a π-π stacked system will provide motivation for design of future molecular devices.

AB - Electron transport through π-π stacked materials has been studied theoretically and experimentally so far with versatile applications in mind. In this paper a novel π-π stacked molecular rectifier is proposed. Electron transport properties through cyclophane-type quinhydrone are investigated by using nonequilibrium Green's function method combined with density functional theory. The investigated molecule has a quinhydrone structure comprised of π-π stacked donor (hydroquinone) and acceptor (benzoquinone) pair due to the in-phase orbital interaction between the HOMO of hydroquinone and the LUMO of benzoquinone. A computed current-voltage curve shows rectifying behavior in the direction perpendicular to the ring plane. The maximum value of rectification ratio of 2.37 is obtained at 0.8 V. In this system the LUMO level plays a key role, and asymmetrical evolution of the LUMO level for positive and negative biases leads to the rectifying behavior. The present study is a basic step for further functionalization of a molecular rectifier based on transannular electron transport. The understanding of insight into the electron transport through a π-π stacked system will provide motivation for design of future molecular devices.

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