High On/Off Conductance Switching Ratio via H-Tautomerization in Quinone

Tawfik, SA; Cui, XY; Ringer, SP; Stampfl, C

High On/Off Conductance Switching Ratio via H-Tautomerization in Quinone

Tawfik, SA

Cui, XY Ringer, SP Stampfl, C

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Publication Type:: Journal Article
Citation:: Journal of Chemical Theory and Computation, 2015, 11 (9), pp. 4154 - 4158
Issue Date:: 2015-09-08

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Field	Value	Language
dc.contributor.author	Tawfik, SA https://orcid.org/0000-0003-3592-1419	en_US
dc.contributor.author	Cui, XY	en_US
dc.contributor.author	Ringer, SP	en_US
dc.contributor.author	Stampfl, C	en_US
dc.date.issued	2015-09-08	en_US
dc.identifier.citation	Journal of Chemical Theory and Computation, 2015, 11 (9), pp. 4154 - 4158	en_US
dc.identifier.issn	1549-9618	en_US
dc.identifier.uri	http://hdl.handle.net/10453/119120
dc.description.abstract	© 2015 American Chemical Society. Through first-principles electron transport simulations using the nonequilibrium Green's function formalism together with density functional theory, we show that, upon H-tautomerization, a simple derivative of quinone can act as a molecular switch with high ON/OFF ratio, up to 70 at low bias voltage. This switching behavior is explained by the quantum interference effect, where the positional change of hydrogen atoms causes the energies of the transmission channels to overlap. Our results suggest that this molecule could have potential applications as an effective switching device. (Graph Presented).	en_US
dc.relation.ispartof	Journal of Chemical Theory and Computation	en_US
dc.relation.isbasedon	10.1021/acs.jctc.5b00505	en_US
dc.subject.classification	Chemical Physics	en_US
dc.title	High On/Off Conductance Switching Ratio via H-Tautomerization in Quinone	en_US
dc.type	Journal Article
utslib.citation.volume	9	en_US
utslib.citation.volume	11	en_US
utslib.for	0307 Theoretical and Computational Chemistry	en_US
utslib.for	0601 Biochemistry and Cell Biology	en_US
utslib.for	0803 Computer Software	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
utslib.copyright.status	closed_access
pubs.issue	9	en_US
pubs.publication-status	Published	en_US
pubs.volume	11	en_US

Abstract:

© 2015 American Chemical Society. Through first-principles electron transport simulations using the nonequilibrium Green's function formalism together with density functional theory, we show that, upon H-tautomerization, a simple derivative of quinone can act as a molecular switch with high ON/OFF ratio, up to 70 at low bias voltage. This switching behavior is explained by the quantum interference effect, where the positional change of hydrogen atoms causes the energies of the transmission channels to overlap. Our results suggest that this molecule could have potential applications as an effective switching device. (Graph Presented).

Please use this identifier to cite or link to this item:

http://hdl.handle.net/10453/119120