Comparison between s - and d -electron mediated transport in a photoswitching dithienylethene molecule using ab initio transport methods
Type
ArticleAuthors
Odell, AndersDelin, Anna
Johansson, Börje
Ulman, Kanchan
Narasimhan, Shobhana
Rungger, Ivan
Sanvito, Stefano
KAUST Grant Number
FIC/2010/08Date
2011-10-03Permanent link to this record
http://hdl.handle.net/10754/597809
Metadata
Show full item recordAbstract
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 Bae974a485f413a2113503eed53cd6c53
10.1103/PhysRevB.84.165402