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Title: NEGF-DFT characterization of diarylethene photoswitches: Impact of substituents

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.
Authors:
; ;  [1]
  1. Laboratory for Chemistry of Novel Materials, University of Mons, Place du Parc 20, B-7000 Mons (Belgium)
Publication Date:
OSTI Identifier:
22390929
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1642; Journal 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)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; COMPARATIVE EVALUATIONS; DENSITY FUNCTIONAL METHOD; DIAGRAMS; ELECTRIC CONDUCTIVITY; ELECTRONIC STRUCTURE; JOINTS; MOLECULES; ORGANIC COMPOUNDS; PERFORMANCE; TRANSMISSION