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Journal of Computational Electronics
Published in: Journal of Computational Electronics 2/2018

14-02-2018

First-principles study of electron transport in azulene molecular junction: effect of electrode material on electrical rectification behavior

Authors: C. Preferencial Kala, D. John Thiruvadigal

Published in: Journal of Computational Electronics | Issue 2/2018

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Abstract

The feasibility of using an azulene molecule as a molecular rectifier with different electrode materials, viz. gold (Au), silver (Ag), and copper (Cu), was investigated using density functional theory (DFT) and the nonequilibrium Green’s function (NEGF) method. It was found that the azulene-like molecule exhibited high conductance and bias-dependent rectification effect. The dipole moment was increased due to the charge effect in the azulene molecular junction, based on charge transfer from the seven- to five-membered ring, giving the system stability and forming a dipole. It was also observed that the azulene–Au molecular junction showed higher rectification ratio than those with Ag or Cu, due to high coupling strength between the molecule and electrodes. Thus, Au electrodes are suggested as a good potential candidate for use in azulene-based highly conductive unimolecular rectifiers operating in lower bias region.
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Metadata
Title
First-principles study of electron transport in azulene molecular junction: effect of electrode material on electrical rectification behavior
Authors
C. Preferencial Kala
D. John Thiruvadigal
Publication date
14-02-2018
Publisher
Springer US
Published in
Journal of Computational Electronics / Issue 2/2018
Print ISSN: 1569-8025
Electronic ISSN: 1572-8137
DOI
https://doi.org/10.1007/s10825-018-1130-z

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