Diarylethene; Molecular Electronics; NEGF-DFT; Photoswitches; Physics and Astronomy (all)
Abstract :
[en] 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.
Disciplines :
Chemistry
Author, co-author :
Van Dyck, Colin ; Université de Mons - UMONS > Faculté des Sciences > Service Chimie Physique Théorique
Geskin, Victor; Laboratory for Chemistry of Novel Materials, University of Mons, Mons, Belgium
Cornil, Jérôme; Laboratory for Chemistry of Novel Materials, University of Mons, Mons, Belgium
Language :
English
Title :
NEGF-DFT characterization of diarylethene photoswitches: Impact of substituents
Publication date :
2015
Event name :
AIP Conference Proceedings
Event place :
Psalidi, Kos, Grc
Event date :
03-10-2010 => 08-10-2010
Main work title :
Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010, ICCMSE 2010
Editor :
Simos, Theodore E.
Publisher :
American Institute of Physics Inc.
ISBN/EAN :
978-0-7354-1282-8
Peer reviewed :
Peer reviewed
Research institute :
Matériaux
Funders :
European Society of Computational Methods in Sciences, Engineering and Technology (ESCMSET)
