Current rectification in nitrogen- and boron-doped nanographenes and cyclophanes

研究成果: ジャーナルへの寄稿記事

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Electron transport properties of boron- and nitrogen-doped polycyclic aromatic hydrocarbons and cyclophanes are investigated with the nonequilibrium Greens function method and compared to transport properties of the unsubstituted species. The aim of the study is to derive the effect of the heteroatomic defects on the conductance of nanographenes and to propose new effective ways for current control and design of carbon devices. Of special interest are the electrical current rectifying properties of asymmetrically doped nanographenes and cyclophanes, as well as the rectification mechanism. The mechanisms of donor-π bridge-acceptor and donor-σ bridge-acceptor rectification are used to explain the diode-like properties of asymmetrically doped nanographenes and cyclophanes. The electron-rich nitrogen and electron-poor boron heteroatoms introduce conductance channels within the highest occupied molecular orbital-lowest unoccupied molecular orbital gaps of the hydrocarbons and cyclophanes and significantly enhance the conductance. The combination of nitrogen and boron impurities in one polycyclic aromatic hydrocarbon leads to asymmetrical I/V curves. The rectification is further enhanced in the cyclophanes where the boron impurities are located in one of the layers and the nitrogen impurities in the other. Owing to the efficient separation of the donor and acceptor parts, a higher rectification ratio is estimated. The rectifying properties of the asymmetrically doped carbon materials are derived from the nonequilibrium Greens function theory. The main reason for the rectification is found to be the interaction of the external electric field induced between the electrodes with the molecular orbitals of the asymmetrically doped hydrocarbons.

元の言語英語
ページ(範囲)18451-18459
ページ数9
ジャーナルJournal of Physical Chemistry C
116
発行部数34
DOI
出版物ステータス出版済み - 8 30 2012

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Boron
rectification
boron
Molecular orbitals
Nitrogen
nitrogen
Polycyclic Aromatic Hydrocarbons
Impurities
Polycyclic aromatic hydrocarbons
Hydrocarbons
molecular orbitals
Green's function
polycyclic aromatic hydrocarbons
Carbon
impurities
Electron transport properties
Green's functions
hydrocarbons
transport properties
Electrons

All Science Journal Classification (ASJC) codes

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

これを引用

Current rectification in nitrogen- and boron-doped nanographenes and cyclophanes. / Staykov, Aleksandar Tsekov; Li, Xinqian; Tsuji, Yuta; Yoshizawa, Kazunari.

:: Journal of Physical Chemistry C, 巻 116, 番号 34, 30.08.2012, p. 18451-18459.

研究成果: ジャーナルへの寄稿記事

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abstract = "Electron transport properties of boron- and nitrogen-doped polycyclic aromatic hydrocarbons and cyclophanes are investigated with the nonequilibrium Greens function method and compared to transport properties of the unsubstituted species. The aim of the study is to derive the effect of the heteroatomic defects on the conductance of nanographenes and to propose new effective ways for current control and design of carbon devices. Of special interest are the electrical current rectifying properties of asymmetrically doped nanographenes and cyclophanes, as well as the rectification mechanism. The mechanisms of donor-π bridge-acceptor and donor-σ bridge-acceptor rectification are used to explain the diode-like properties of asymmetrically doped nanographenes and cyclophanes. The electron-rich nitrogen and electron-poor boron heteroatoms introduce conductance channels within the highest occupied molecular orbital-lowest unoccupied molecular orbital gaps of the hydrocarbons and cyclophanes and significantly enhance the conductance. The combination of nitrogen and boron impurities in one polycyclic aromatic hydrocarbon leads to asymmetrical I/V curves. The rectification is further enhanced in the cyclophanes where the boron impurities are located in one of the layers and the nitrogen impurities in the other. Owing to the efficient separation of the donor and acceptor parts, a higher rectification ratio is estimated. The rectifying properties of the asymmetrically doped carbon materials are derived from the nonequilibrium Greens function theory. The main reason for the rectification is found to be the interaction of the external electric field induced between the electrodes with the molecular orbitals of the asymmetrically doped hydrocarbons.",
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AB - Electron transport properties of boron- and nitrogen-doped polycyclic aromatic hydrocarbons and cyclophanes are investigated with the nonequilibrium Greens function method and compared to transport properties of the unsubstituted species. The aim of the study is to derive the effect of the heteroatomic defects on the conductance of nanographenes and to propose new effective ways for current control and design of carbon devices. Of special interest are the electrical current rectifying properties of asymmetrically doped nanographenes and cyclophanes, as well as the rectification mechanism. The mechanisms of donor-π bridge-acceptor and donor-σ bridge-acceptor rectification are used to explain the diode-like properties of asymmetrically doped nanographenes and cyclophanes. The electron-rich nitrogen and electron-poor boron heteroatoms introduce conductance channels within the highest occupied molecular orbital-lowest unoccupied molecular orbital gaps of the hydrocarbons and cyclophanes and significantly enhance the conductance. The combination of nitrogen and boron impurities in one polycyclic aromatic hydrocarbon leads to asymmetrical I/V curves. The rectification is further enhanced in the cyclophanes where the boron impurities are located in one of the layers and the nitrogen impurities in the other. Owing to the efficient separation of the donor and acceptor parts, a higher rectification ratio is estimated. The rectifying properties of the asymmetrically doped carbon materials are derived from the nonequilibrium Greens function theory. The main reason for the rectification is found to be the interaction of the external electric field induced between the electrodes with the molecular orbitals of the asymmetrically doped hydrocarbons.

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