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Electrical Conductance and Diode-Like Behavior of Substituted Azulene

Author(s):

Ahmed M. El-Nahas, Aleksandar Staykov, Kazunari Yoshizawa

Journal:

The Journal of Physical Chemistry C

Year:

2017

Volume:

121

Pages

2504-2511

DOI:

10.1021/acs.jpcc.6b10339

Abstract:

Nonequilibrium Green’s function approach combined with density functional theory has been used to study electrical conductance of amino and cyano substituted azulene. The I−V curves show an increase in conductance when the amino groups exist at the 1,3 centers of the azulene rings and the cyano groups at the 4,8-postion. A modest current rectification ratio of about 2 was reported for substituted 2,6-azulene dithiolate, while the value increases to 3−5 when bridging azulene through the 2,7-position based on the presence or absence of substituents and their positions. Diode-like behavior could be noticed in 1,3- azulene dithiolate when it is substituted with electron donors such as amino group at carbons 4 and 8 or when replacing the 2,4,6,8-CH groups by nitrogen atoms.

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