Jump to main content
Jump to site search

Issue 35, 2011
Previous Article Next Article

Can azulene-like molecules function as substitution-free molecular rectifiers?

Author affiliations

Abstract

The feasibility of employing azulene-like molecules as a new type of high performance substitution-free molecular rectifier has been explored using NEGF-DFT calculation. The electronic transport behaviors of metal-molecule-metal junctions consisting of various azulene-like dithiol molecules are investigated, which reveals that the azulene-like molecules exhibit high conductance and bias-dependent rectification effects. Among all the substitution-free azulene-like structures, cyclohepta[b]cyclopenta[g]naphthalene exhibits the highest rectification ratio, revealing that the all fused aromatic ring structure and an appropriate separation between the pentagon and heptagon rings are essential for achieving both high conductance and high rectification ratio. The rectification ratio can be increased by substituting the pentagon ring with electron-withdrawing group and/or the heptagon ring with electron donating groups. Further increase of the rectification ratio may also be obtained by lithium adsorption on the pentagon ring. This work reveals that azulene-like molecules may be used as a new class of highly conductive unimolecular rectifiers.

Graphical abstract: Can azulene-like molecules function as substitution-free molecular rectifiers?

Back to tab navigation

Supplementary files

Article information


Submitted
29 Nov 2010
Accepted
29 Jun 2011
First published
05 Aug 2011

Phys. Chem. Chem. Phys., 2011,13, 15882-15890
Article type
Paper

Can azulene-like molecules function as substitution-free molecular rectifiers?

K. Zhou, Y. Zhang, L. Wang, K. Xie, Y. Xiong, H. Zhang and C. Wang, Phys. Chem. Chem. Phys., 2011, 13, 15882
DOI: 10.1039/C0CP02693J

Social activity

Search articles by author

Spotlight

Advertisements