Electronic transport investigation of redox-switching of azulenequinones/hydroquinones: Via first-principles studies

El Abed Haidar, Sherif Abdulkader Tawfik, Catherine Stampfl, Kimihiko Hirao, Kazunari Yoshizawa, Safinaz H. El-Demerdash, Takahito Nakajima, Ahmed M. El-Nahas

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish
Pages (from-to)17859-17867
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume21
Issue number32
DOIs
Publication statusPublished - Jan 1 2019

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Hydroquinones
azulene
electronics
Oxidation
oxidation
Molecules
Nanoelectronics
Green's function
Gold
Transport properties
Functional groups
Density functional theory
molecules
Green's functions
transport properties
gold
density functional theory
interference
Electrodes
electrodes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Electronic transport investigation of redox-switching of azulenequinones/hydroquinones : Via first-principles studies. / Haidar, El Abed; Tawfik, Sherif Abdulkader; Stampfl, Catherine; Hirao, Kimihiko; Yoshizawa, Kazunari; El-Demerdash, Safinaz H.; Nakajima, Takahito; El-Nahas, Ahmed M.

In: Physical Chemistry Chemical Physics, Vol. 21, No. 32, 01.01.2019, p. 17859-17867.

Research output: Contribution to journalArticle

Haidar, EA, Tawfik, SA, Stampfl, C, Hirao, K, Yoshizawa, K, El-Demerdash, SH, Nakajima, T & El-Nahas, AM 2019, 'Electronic transport investigation of redox-switching of azulenequinones/hydroquinones: Via first-principles studies', Physical Chemistry Chemical Physics, vol. 21, no. 32, pp. 17859-17867. https://doi.org/10.1039/c9cp03233a
Haidar, El Abed ; Tawfik, Sherif Abdulkader ; Stampfl, Catherine ; Hirao, Kimihiko ; Yoshizawa, Kazunari ; El-Demerdash, Safinaz H. ; Nakajima, Takahito ; El-Nahas, Ahmed M. / Electronic transport investigation of redox-switching of azulenequinones/hydroquinones : Via first-principles studies. In: Physical Chemistry Chemical Physics. 2019 ; Vol. 21, No. 32. pp. 17859-17867.
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