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Rectifying Effect in Polar Conjugated Molecular Junctions: A First-Principles Study

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Abstract:

The electronic transport properties of polar conjugated molecules with different molecular lengths sandwiched between two gold electrodes are investigated using a fully self-consistent non-equilibrium Green's function method combined with density functional theory. The calculated current–voltage curve shows obvious asymmetric feature with the increasing of the molecular length. The observed asymmetric characteristic results from the dissimilar shift of the perturbed molecular energy levels and the spatial asymmetry of tunneling wave functions under external bias voltage. The rectifying effect can be further enhanced by introducing an asymmetric coupling.

Keywords: DENSITY FUNCTIONAL THEORY; ELECTRONIC TRANSPORT PROPERTY; NON-EQUILIBRIUM GREEN'S FUNCTION; POLAR CONJUGATED MOLECULE; RECTIFYING

Document Type: Research Article

DOI: https://doi.org/10.1166/jnn.2009.C022

Publication date: 2009-02-01

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  • Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
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