Issue 32, 2019

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

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.

Graphical abstract: Electronic transport investigation of redox-switching of azulenequinones/hydroquinones via first-principles studies

Supplementary files

Article information

Article type
Paper
Submitted
08 Jun 2019
Accepted
25 Jul 2019
First published
26 Jul 2019

Phys. Chem. Chem. Phys., 2019,21, 17859-17867

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

E. Haidar, S. A. Tawfik, C. Stampfl, K. Hirao, K. Yoshizawa, S. H. El-Demerdash, T. Nakajima and A. M. El-Nahas, Phys. Chem. Chem. Phys., 2019, 21, 17859 DOI: 10.1039/C9CP03233A

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