Comparison between s- and d-electron mediated transport in a photoswitching dithienylethene molecule using ab initio transport methods
2011 (English)In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 84, no 16, 165402- p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2011. Vol. 84, no 16, 165402- p.
PHOTOCHROMIC REACTION; DEVICES; SWITCH
Other Physics Topics Condensed Matter Physics
IdentifiersURN: urn:nbn:se:kth:diva-26957DOI: 10.1103/PhysRevB.84.165402ISI: 000295487200008ScopusID: 2-s2.0-80455167928OAI: oai:DiVA.org:kth-26957DiVA: diva2:373161
FunderSwedish Research Council, H 6397Swedish e‐Science Research Center
QC 20101202. Updated from submitted to published. Previous title: Comparison between s- and d-electron mediated transport in a photoswitching dithienylethene molecule2010-12-022010-11-302012-05-23Bibliographically approved