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Publication

Title:Investigation of the Conducting Properties of a Photoswitching Dithienylethene Molecule
Authors:Anders Odell, Anna Delin, Brje Johansson, Ivan Rungger, and Stefano Sanvito, 2010
Abstract: Photoswitching molecules are attractive candidates as organic materials for optoelectronics applications because light impulses can switch them between states with different conducting characteristics. Here, we report a fully self-consistent density functional theory calculation of the electron transport properties of photoswitching dithienylethene attached to Au leads in both the open and closed conformations. The molecule is found to be a good conductor in both conformations, with the low-bias current for the closed one being about 20 times larger than that of the open. Importantly, the current−voltage characteristics away from the linear response are largely determined by molecular orbital rehybridization in an electric field, in close analogy to what happens for Mn12 molecules. However, in the case of dithienylethene attached to Au, such a mechanism is effective also in conditions of strong electronic coupling to the electrodes. This makes the dithienylethene family an intriguing materials platform for constructing highly conducting organic optoelectronics switches.
ICHEC Project:Development of a large scale ab initio electron transport simulation program
Publication:ACS Nano, 4 (5), pp 2635–2642
URL: http://pubs.acs.org/doi/abs/10.1021/nn100217r
Keywords: density functional theory; nonequilibrium Green’s function theory; self-consistent; molecular electronics; opto-electronics; electron transport; molecular conduction; photoswitching; polarization; rehybridization
Status: Published

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