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

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...

Full description

Saved in:
Bibliographic Details
Published inJournal of chemical theory and computation Vol. 11; no. 9; pp. 4154 - 4158
Main Authors Tawfik, Sherif Abdulkader, Cui, X. Y, Ringer, S. P, Stampfl, C
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 08.09.2015
Subjects
Channels
Computer simulation
Derivatives
Devices
Electric potential
Quantum interference effects
Quinones
Switching
Online AccessGet full text

Cover

More Information
Summary: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.
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:1549-9618
1549-9626
DOI:10.1021/acs.jctc.5b00505