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    The image charge effect and vibron-assisted processes in Coulomb blockade transport: a first principles approach

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    Type
    Article
    Authors
    Souza, A. M.
    Rungger, I.
    Schwingenschlögl, Udo cc
    Sanvito, S.
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2015-10-20
    Submitted Date
    2015-06-25
    Permanent link to this record
    http://hdl.handle.net/10754/670021
    
    Metadata
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    Abstract
    We present a combination of density functional theory and of both non-equilibrium Green's function formalism and a Master equation approach to accurately describe quantum transport in molecular junctions in the Coulomb blockade regime. We apply this effective first-principles approach to reproduce the experimental results of Perrin et al., [Nat. Nanotechnol., 2013, 8, 282] for the transport properties of a Au–(Zn)porphyrin–Au molecular junction. We demonstrate that energy level renormalization due to the image charge effect is crucial to the prediction of the current onset in the current–voltage, I–V, curves as a function of electrode separation. Furthermore, we show that for voltages beyond that setting the current onset, the slope of the I–V characteristics is determined by the interaction of the charge carriers with molecular vibrations. This corresponds to current-induced local heating, which may also lead to an effective reduced electronic coupling. Overall our scheme provides a fully ab initio description of quantum transport in the Coulomb blockade regime in the presence of electron–vibron coupling.
    Citation
    Souza, A. M., Rungger, I., Schwingenschlögl, U., & Sanvito, S. (2015). The image charge effect and vibron-assisted processes in Coulomb blockade transport: a first principles approach. Nanoscale, 7(45), 19231–19240. doi:10.1039/c5nr04245c
    Sponsors
    The authors are thankful to the King Abdullah University of Science and Technology (Kingdom of Saudi Arabia) for the financial support through the ACRAB project, to the Trinity College High-Performance Computer Center (TCHPC) and the Ireland’s High-Performance computing centre (ICHEC) for computational resources. Additional support was provided by the European Research Council (Quest and HINTS projects).
    Publisher
    Royal Society of Chemistry (RSC)
    Journal
    NANOSCALE
    DOI
    10.1039/c5nr04245c
    Additional Links
    http://xlink.rsc.org/?DOI=C5NR04245C
    ae974a485f413a2113503eed53cd6c53
    10.1039/c5nr04245c
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS); Computational Physics and Materials Science (CPMS)

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