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

Odell, Anders; Delin, Anna; Johansson, Börje; Ulman, Kanchan; Narasimhan, Shobhana; Rungger, Ivan; Sanvito, Stefano

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

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

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.

Acknowledgements

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.³⁷