TY - JOUR
T1 - Electronic transport investigation of redox-switching of azulenequinones/hydroquinones
T2 - Via first-principles studies
AU - Haidar, El Abed
AU - Tawfik, Sherif Abdulkader
AU - Stampfl, Catherine
AU - Hirao, Kimihiko
AU - Yoshizawa, Kazunari
AU - El-Demerdash, Safinaz H.
AU - Nakajima, Takahito
AU - El-Nahas, Ahmed M.
N1 - Funding Information:
This research was undertaken with the assistance of resources from the National Computational Infrastructure (NCI), which is supported by the Australian Government.
Funding Information:
This research was undertaken with the assistance of resources from the National Computational Infrastructure (NCI), which is supported by the Australian Government. A. M. E.-N. thanks the AICS/RIKEN/Kobe for a short stay as a visiting professor.
Publisher Copyright:
© 2019 the Owner Societies.
PY - 2019
Y1 - 2019
N2 - The redox switching of non-alternant azulenequinone/hydroquinone molecules is investigated using density functional theory and the nonequilibrium Green's function. We examined the electronic transport properties of these molecules when subtended between gold electrodes. The results indicated that the reduction of 1,5-azulenequinone and oxidation of 1,7-azulene hydroquinone 2,6-dithiolate lead to a significant enhancement of the current compared to the respective oxidation of 1,5-azulene hydroquinone and reduction of 1,7-azulenequinone, thus "switching on" the transmission. The significance of the position of the functional group on the switching behavior has been analyzed and whether destructive quantum interference exists in the electron transport of the 1,5 position in particular has been addressed. Our work provides theoretical foundations for organic redox switching components in nanoelectronic circuits.
AB - The redox switching of non-alternant azulenequinone/hydroquinone molecules is investigated using density functional theory and the nonequilibrium Green's function. We examined the electronic transport properties of these molecules when subtended between gold electrodes. The results indicated that the reduction of 1,5-azulenequinone and oxidation of 1,7-azulene hydroquinone 2,6-dithiolate lead to a significant enhancement of the current compared to the respective oxidation of 1,5-azulene hydroquinone and reduction of 1,7-azulenequinone, thus "switching on" the transmission. The significance of the position of the functional group on the switching behavior has been analyzed and whether destructive quantum interference exists in the electron transport of the 1,5 position in particular has been addressed. Our work provides theoretical foundations for organic redox switching components in nanoelectronic circuits.
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U2 - 10.1039/c9cp03233a
DO - 10.1039/c9cp03233a
M3 - Article
C2 - 31378789
AN - SCOPUS:85071144536
SN - 1463-9076
VL - 21
SP - 17859
EP - 17867
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 32
ER -