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Investigation of the Conducting Properties of a Photoswitching Dithienylethene Molecule
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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2010 (English)In: ACS Nano, ISSN 1936-0851, Vol. 4, no 5, 2635-2642 p.Article in journal (Refereed) Published
Abstract [en]

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 Mn-12 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.

Place, publisher, year, edition, pages
2010. Vol. 4, no 5, 2635-2642 p.
Keyword [en]
density functional theory, nonequilibrium Green's function theory, self-consistent, molecular electronics, opto-electronics, electron transport, molecular conduction, photoswitching, polarization, rehybridization
National Category
Physical Sciences
URN: urn:nbn:se:uu:diva-136428DOI: 10.1021/nn100217rISI: 000277976900019OAI: oai:DiVA.org:uu-136428DiVA: diva2:376911
Available from: 2010-12-13 Created: 2010-12-13 Last updated: 2012-04-01Bibliographically approved

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Delin, AnnaJohansson, Börje
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