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    Comparison between s - and d -electron mediated transport in a photoswitching dithienylethene molecule using ab initio transport methods

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    Type
    Article
    Authors
    Odell, Anders
    Delin, Anna
    Johansson, Börje
    Ulman, Kanchan
    Narasimhan, Shobhana
    Rungger, Ivan
    Sanvito, Stefano
    KAUST Grant Number
    FIC/2010/08
    Date
    2011-10-03
    Permanent link to this record
    http://hdl.handle.net/10754/597809
    
    Metadata
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    Abstract
    The influence of the electrode's Fermi surface on the transport properties of a photoswitching molecule is investigated with state-of-the-art ab initio transport methods. We report results for the conducting properties of the two forms of dithienylethene attached either to Ag or to nonmagnetic Ni leads. The I-V curves of the Ag/dithienylethene/Ag device are found to be very similar to those reported previously for Au. In contrast, when Ni is used as the electrode material the zero-bias transmission coefficient is profoundly different as a result of the role played by the Ni d bands in the bonding between the molecule and the electrodes. Intriguingly, despite these differences the overall conducting properties depend little on the electrode material. We thus conclude that electron transport in dithienylethene is, for the cases studied, mainly governed by the intrinsic electronic structure of the molecule. © 2011 American Physical Society.
    Citation
    Odell A, Delin A, Johansson B, Ulman K, Narasimhan S, et al. (2011) Comparison between s - and d -electron mediated transport in a photoswitching dithienylethene molecule using ab initio transport methods . Physical Review B 84. Available: http://dx.doi.org/10.1103/PhysRevB.84.165402.
    Sponsors
    A.O. and A.D. acknowledge SSF, KAW, KVA, and VR for financial support, SNIC for providing computer resources, and NSC for computer support. B.J. acknowledges ERC, Jernkontoret, VR, and SSF for financial support. I.R. and S.S. acknowledge Science Foundation of Ireland (Contract No. 07/IN.1/I945), CRANN and KAUST (FIC/2010/08) for financial support. The illustrations of the molecular structures have been created with the XCrySDen package.<SUP>37</SUP>
    Publisher
    American Physical Society (APS)
    Journal
    Physical Review B
    DOI
    10.1103/PhysRevB.84.165402
    ae974a485f413a2113503eed53cd6c53
    10.1103/PhysRevB.84.165402
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