First-principles study of charge transport across alkene thiolate self-assembled monolayers

Yong Hoon Kim; William A. Goddard

doi:10.1109/NMDC.2006.4388727

First-principles study of charge transport across alkene thiolate self-assembled monolayers

Yong Hoon Kim
, William A. Goddard

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

Abstract

Carrying out first-principles density-functional and matrix-Green's function calculations, we study the electron tunneling through self-assembled monolayers (SAMs) of conjugated n-alkene chains (n = 8, 12, 16, and 30) bridged to Au(111) electrodes via monothiolate and dithiolate contacts. In contrast to the semiconducting behavior of bulk polyacetylenes, we do not find any current decay up to 30-alkene chain length. Comparing tiholate and dithiolate cases, we observe only a small difference in their resistance (ratio of 2.8), or minor dependence of charge transport characteristics on the contacts. We thus predict that ideal nanoscale alkene chains can be a good wire component for molecular electronics.

Original language	English
Title of host publication	2006 IEEE Nanotechnology Materials and Devices Conference, NMDC
Pages	158-159
Number of pages	2
DOIs	https://doi.org/10.1109/NMDC.2006.4388727
Publication status	Published - 1 Dec 2006
Externally published	Yes
Event	2006 IEEE Nanotechnology Materials and Devices Conference, NMDC - Gyeongju, Korea, Republic of Duration: 22 Oct 2006 → 25 Oct 2006

Publication series

Name	2006 IEEE Nanotechnology Materials and Devices Conference, NMDC
Volume	1

Conference

Conference	2006 IEEE Nanotechnology Materials and Devices Conference, NMDC
Country/Territory	Korea, Republic of
City	Gyeongju
Period	22/10/06 → 25/10/06

Keywords

Alkene thiolate self-assembled monolayers
Molecular electronics

Access to Document

10.1109/NMDC.2006.4388727

Cite this

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title = "First-principles study of charge transport across alkene thiolate self-assembled monolayers",

abstract = "Carrying out first-principles density-functional and matrix-Green's function calculations, we study the electron tunneling through self-assembled monolayers (SAMs) of conjugated n-alkene chains (n = 8, 12, 16, and 30) bridged to Au(111) electrodes via monothiolate and dithiolate contacts. In contrast to the semiconducting behavior of bulk polyacetylenes, we do not find any current decay up to 30-alkene chain length. Comparing tiholate and dithiolate cases, we observe only a small difference in their resistance (ratio of 2.8), or minor dependence of charge transport characteristics on the contacts. We thus predict that ideal nanoscale alkene chains can be a good wire component for molecular electronics.",

keywords = "Alkene thiolate self-assembled monolayers, Molecular electronics",

author = "Kim, \{Yong Hoon\} and Goddard, \{William A.\}",

year = "2006",

month = dec,

day = "1",

doi = "10.1109/NMDC.2006.4388727",

language = "English",

isbn = "1424405408",

series = "2006 IEEE Nanotechnology Materials and Devices Conference, NMDC",

pages = "158--159",

booktitle = "2006 IEEE Nanotechnology Materials and Devices Conference, NMDC",

note = "2006 IEEE Nanotechnology Materials and Devices Conference, NMDC ; Conference date: 22-10-2006 Through 25-10-2006",

}

Kim, YH & Goddard, WA 2006, First-principles study of charge transport across alkene thiolate self-assembled monolayers. in 2006 IEEE Nanotechnology Materials and Devices Conference, NMDC., 4388727, 2006 IEEE Nanotechnology Materials and Devices Conference, NMDC, vol. 1, pp. 158-159, 2006 IEEE Nanotechnology Materials and Devices Conference, NMDC, Gyeongju, Korea, Republic of, 22/10/06. https://doi.org/10.1109/NMDC.2006.4388727

First-principles study of charge transport across alkene thiolate self-assembled monolayers. / Kim, Yong Hoon; Goddard, William A.
2006 IEEE Nanotechnology Materials and Devices Conference, NMDC. 2006. p. 158-159 4388727 (2006 IEEE Nanotechnology Materials and Devices Conference, NMDC; Vol. 1).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

TY - GEN

T1 - First-principles study of charge transport across alkene thiolate self-assembled monolayers

AU - Kim, Yong Hoon

AU - Goddard, William A.

PY - 2006/12/1

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N2 - Carrying out first-principles density-functional and matrix-Green's function calculations, we study the electron tunneling through self-assembled monolayers (SAMs) of conjugated n-alkene chains (n = 8, 12, 16, and 30) bridged to Au(111) electrodes via monothiolate and dithiolate contacts. In contrast to the semiconducting behavior of bulk polyacetylenes, we do not find any current decay up to 30-alkene chain length. Comparing tiholate and dithiolate cases, we observe only a small difference in their resistance (ratio of 2.8), or minor dependence of charge transport characteristics on the contacts. We thus predict that ideal nanoscale alkene chains can be a good wire component for molecular electronics.

AB - Carrying out first-principles density-functional and matrix-Green's function calculations, we study the electron tunneling through self-assembled monolayers (SAMs) of conjugated n-alkene chains (n = 8, 12, 16, and 30) bridged to Au(111) electrodes via monothiolate and dithiolate contacts. In contrast to the semiconducting behavior of bulk polyacetylenes, we do not find any current decay up to 30-alkene chain length. Comparing tiholate and dithiolate cases, we observe only a small difference in their resistance (ratio of 2.8), or minor dependence of charge transport characteristics on the contacts. We thus predict that ideal nanoscale alkene chains can be a good wire component for molecular electronics.

KW - Alkene thiolate self-assembled monolayers

KW - Molecular electronics

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DO - 10.1109/NMDC.2006.4388727

M3 - Conference contribution

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SN - 1424405408

SN - 9781424405404

T3 - 2006 IEEE Nanotechnology Materials and Devices Conference, NMDC

SP - 158

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BT - 2006 IEEE Nanotechnology Materials and Devices Conference, NMDC

T2 - 2006 IEEE Nanotechnology Materials and Devices Conference, NMDC

Y2 - 22 October 2006 through 25 October 2006

ER -

First-principles study of charge transport across alkene thiolate self-assembled monolayers

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Keywords

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