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Anisotropic Charge Transport in Nanoscale DNA Wire

Bag, S and Biswas, T and Jain, M and Maiti, PK (2020) Anisotropic Charge Transport in Nanoscale DNA Wire. In: Journal of Physical Chemistry C, 124 (31). pp. 16763-16772.

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Official URL: https://dx.doi.org/10.1021/acs.jpcc.0c02899


A new computational framework based on multiscale modeling approach is developed to calculate the current-voltage (V-I) characteristics of a double stranded DNA (dsDNA) attached between two gold electrodes in different fashion. We also provide framework to calculate the electronic coupling between the DNA base and gold electrode using first principle calculations. For the hole transport, coupling for the connections of 3� end of dsDNA to the electrode was found to be �0.06 eV which was almost �3 times stronger than the coupling for the 5� connection (�0.02 eV). These coupling parameters are used for both the incoherent hopping transport (Marcus-Hush type) calculation and the coherent tunneling calculation (Landauer-Büttiker approach) to predict the charge transport behavior for dsDNA of different lengths. We discovered that the conductance of the dsDNA strongly depends on how the dsDNA ends are attached to the electrode. The anisotropic transport is visible in both incoherent hopping and coherent tunneling calculation suggesting robustness of the phenomena. Our calculation suggests that connecting different dsDNA ends with the electrode, one can achieve different resistance of the dsDNA, which widens the applicability of the dsDNA in various molecular electronic devices. Copyright © 2020 American Chemical Society.

Item Type: Journal Article
Publication: Journal of Physical Chemistry C
Publisher: American Chemical Society
Additional Information: The copyright of this article belongs to American Chemical Society
Keywords: Anisotropy; Carrier transport; DNA; Gold, Anisotropic charge transport; Anisotropic transport; Computational framework; Double-stranded DNA (ds-DNA); Electronic coupling; First principle calculations; Molecular electronic device; Multi-scale Modeling, Electrodes
Department/Centre: Division of Physical & Mathematical Sciences > Physics
Date Deposited: 10 Nov 2020 05:57
Last Modified: 10 Nov 2020 05:57
URI: http://eprints.iisc.ac.in/id/eprint/66680

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