NEGF-DFT characterization of diarylethene photoswitches: Impact of substituents

Journal Article · Thu Jan 22 00:00:00 EST 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4906729· OSTI ID:22390929

Van Dyck, Colin; Geskin, Victor; Cornil, Jérôme ^[1]

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1. Laboratory for Chemistry of Novel Materials, University of Mons, Place du Parc 20, B-7000 Mons (Belgium)

In this presentation we report a theoretical study on the performance of diarylethene photoswitches. We start with a comparison between the electronic structures of different substituted diarylethene cores. Using a NEGF-DFT formalism we compute self-consistently transmission and IV curves with a focus on the impact of the substituents usually introduced for various synthetic and functional reasons. We find that the conductance properties of the diarylethene photoswitches are rather insensitive to these substitutions in the core. In the interpretation of our results, we make a connection between transmission spectra and molecular electronic properties.

• OSTI ID: 22390929
• Journal Information: AIP Conference Proceedings, Vol. 1642, Issue 1; Conference: ICCMSE-2010: International Conference of Computational Methods in Sciences and Engineering 2010, Kos (Greece), 3-8 Oct 2010; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
COMPARATIVE EVALUATIONS
DENSITY FUNCTIONAL METHOD
DIAGRAMS
ELECTRIC CONDUCTIVITY
ELECTRONIC STRUCTURE
JOINTS
MOLECULES
ORGANIC COMPOUNDS
PERFORMANCE
TRANSMISSION