First-principles study of length dependence of conductance in alkanedithiols

Y. X. Zhou; F. Jiang; H. Chen; R. Note; H. Mizuseki; Y. Kawazoe

doi:10.1063/1.2827868

First-principles study of length dependence of conductance in alkanedithiols

Y. X. Zhou, F. Jiang, H. Chen, R. Note, H. Mizuseki, Y. Kawazoe

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Article › peer-review

27 Citations (Scopus)

Abstract

Electronic transport properties of alkanedithiols are calculated by a first-principles method based on density functional theory and nonequilibrium Green's function formalism. At small bias, the I-V characteristics are linear and the resistances conform to the Magoga's exponential law. The calculated length-dependent decay constant γ which reflects the effect of internal molecular structure is in accordance with most experiments quantitatively. Also, the calculated effective contact resistance R0 is in good agreement with the results of repeatedly measuring molecule-electrode junctions [B. Xu and N. Tao, Science 301, 1221 (2003)].

Original language	English
Article number	044704
Journal	Journal of Chemical Physics
Volume	128
Issue number	4
DOIs	https://doi.org/10.1063/1.2827868
Publication status	Published - 2008

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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title = "First-principles study of length dependence of conductance in alkanedithiols",

abstract = "Electronic transport properties of alkanedithiols are calculated by a first-principles method based on density functional theory and nonequilibrium Green's function formalism. At small bias, the I-V characteristics are linear and the resistances conform to the Magoga's exponential law. The calculated length-dependent decay constant γ which reflects the effect of internal molecular structure is in accordance with most experiments quantitatively. Also, the calculated effective contact resistance R0 is in good agreement with the results of repeatedly measuring molecule-electrode junctions [B. Xu and N. Tao, Science 301, 1221 (2003)].",

author = "Zhou, {Y. X.} and F. Jiang and H. Chen and R. Note and H. Mizuseki and Y. Kawazoe",

note = "Funding Information: This work is supported by the National Natural Science Foundation of China (NSFC) under Grant Nos. 10574024 and 90606024, and by the Program for Major Research Plan of China (Project No. 2006CB921302). We gratefully acknowledge SR8000 supercomputer resources from the Center for Computational Materials Science of the Institute for Materials Research, Tohoku University.",

year = "2008",

doi = "10.1063/1.2827868",

language = "English",

volume = "128",

journal = "Journal of Chemical Physics",

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T1 - First-principles study of length dependence of conductance in alkanedithiols

AU - Zhou, Y. X.

AU - Jiang, F.

AU - Chen, H.

AU - Note, R.

AU - Mizuseki, H.

AU - Kawazoe, Y.

N1 - Funding Information: This work is supported by the National Natural Science Foundation of China (NSFC) under Grant Nos. 10574024 and 90606024, and by the Program for Major Research Plan of China (Project No. 2006CB921302). We gratefully acknowledge SR8000 supercomputer resources from the Center for Computational Materials Science of the Institute for Materials Research, Tohoku University.

PY - 2008

Y1 - 2008

N2 - Electronic transport properties of alkanedithiols are calculated by a first-principles method based on density functional theory and nonequilibrium Green's function formalism. At small bias, the I-V characteristics are linear and the resistances conform to the Magoga's exponential law. The calculated length-dependent decay constant γ which reflects the effect of internal molecular structure is in accordance with most experiments quantitatively. Also, the calculated effective contact resistance R0 is in good agreement with the results of repeatedly measuring molecule-electrode junctions [B. Xu and N. Tao, Science 301, 1221 (2003)].

AB - Electronic transport properties of alkanedithiols are calculated by a first-principles method based on density functional theory and nonequilibrium Green's function formalism. At small bias, the I-V characteristics are linear and the resistances conform to the Magoga's exponential law. The calculated length-dependent decay constant γ which reflects the effect of internal molecular structure is in accordance with most experiments quantitatively. Also, the calculated effective contact resistance R0 is in good agreement with the results of repeatedly measuring molecule-electrode junctions [B. Xu and N. Tao, Science 301, 1221 (2003)].

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First-principles study of length dependence of conductance in alkanedithiols

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