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

Handle URI:
http://hdl.handle.net/10754/597809
Title:
Comparison between s - and d -electron mediated transport in a photoswitching dithienylethene molecule using ab initio transport methods
Authors:
Odell, Anders; Delin, Anna; Johansson, Börje; Ulman, Kanchan; Narasimhan, Shobhana; Rungger, Ivan; Sanvito, Stefano
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.
Publisher:
American Physical Society (APS)
Journal:
Physical Review B
KAUST Grant Number:
FIC/2010/08
Issue Date:
3-Oct-2011
DOI:
10.1103/PhysRevB.84.165402
Type:
Article
ISSN:
1098-0121; 1550-235X
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>
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Publications Acknowledging KAUST Support

Full metadata record

DC FieldValue Language
dc.contributor.authorOdell, Andersen
dc.contributor.authorDelin, Annaen
dc.contributor.authorJohansson, Börjeen
dc.contributor.authorUlman, Kanchanen
dc.contributor.authorNarasimhan, Shobhanaen
dc.contributor.authorRungger, Ivanen
dc.contributor.authorSanvito, Stefanoen
dc.date.accessioned2016-02-25T12:57:05Zen
dc.date.available2016-02-25T12:57:05Zen
dc.date.issued2011-10-03en
dc.identifier.citationOdell 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.en
dc.identifier.issn1098-0121en
dc.identifier.issn1550-235Xen
dc.identifier.doi10.1103/PhysRevB.84.165402en
dc.identifier.urihttp://hdl.handle.net/10754/597809en
dc.description.abstractThe 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.en
dc.description.sponsorshipA.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>en
dc.publisherAmerican Physical Society (APS)en
dc.titleComparison between s - and d -electron mediated transport in a photoswitching dithienylethene molecule using ab initio transport methodsen
dc.typeArticleen
dc.identifier.journalPhysical Review Ben
dc.contributor.institutionThe Royal Institute of Technology (KTH), Stockholm, Swedenen
dc.contributor.institutionJawaharlal Nehru Centre for Advanced Scientific Research, Bangalore, Indiaen
dc.contributor.institutionTrinity College Dublin, Dublin, Irelanden
kaust.grant.numberFIC/2010/08en
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