Electrical Conductance and Diode-Like Behavior of Substituted Azulene

Research output: Contribution to journalArticle

5 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)2504-2511
Number of pages8
JournalJournal of Physical Chemistry C
Volume121
Issue number5
DOIs
Publication statusPublished - Feb 9 2017

Fingerprint

azulene
Green's function
Density functional theory
Diodes
diodes
Nitrogen
Atoms
Carbon
Electrons
rectification
nitrogen atoms
Green's functions
methylidyne
density functional theory
carbon
rings
curves
electrons

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Electrical Conductance and Diode-Like Behavior of Substituted Azulene. / El-Nahas, Ahmed M.; Staykov, Aleksandar Tsekov; Yoshizawa, Kazunari.

In: Journal of Physical Chemistry C, Vol. 121, No. 5, 09.02.2017, p. 2504-2511.

Research output: Contribution to journalArticle

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