Electronic transport properties of a quinone-based molecular switch

In this paper, we carried out first-principles calculations based on density functional theory and non-equilibrium Green’s function to investigate the electronic transport properties of a quinone-based molecule sandwiched between two Au electrodes. The molecular switch can be reversibly switched bet...

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Bibliographic Details
Published in:The European physical journal. B, Condensed matter physics Condensed matter physics, 2016-09, Vol.89 (9), p.1-5, Article 191
Main Authors: Zheng, Ya-Peng, Bian, Bao-An, Yuan, Pei-Pei
Format: Article
Language:English
Subjects:
Bias
Complex Systems
Condensed Matter Physics
Density
Density functional theory
Eigenvectors
Electron transport
Energy levels
Energy transmission
First principles
Fluid- and Aerodynamics
Hydroquinone
Molecular machines
Physics
Physics and Astronomy
Quinones
Redox reactions
Regular Article
Solid State Physics
Switches
Transport properties
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Summary:In this paper, we carried out first-principles calculations based on density functional theory and non-equilibrium Green’s function to investigate the electronic transport properties of a quinone-based molecule sandwiched between two Au electrodes. The molecular switch can be reversibly switched between the reduced hydroquinone (HQ) and oxidized quinone (Q) states via redox reactions. The switching behavior of two forms is analyzed through their I - V curves, transmission spectra and molecular projected self-consistent Hamiltonian at zero bias. Then we discuss the transmission spectra of the HQ and Q forms at different bias, and explain the oscillation of current according to the transmission eigenstates of LUMO energy level for Q form. The results suggest that this kind of a quinone-based molecule is usable as one of the good candidates for redox-controlled molecular switches.
ISSN:1434-6028
1434-6036
DOI:10.1140/epjb/e2016-60980-2