Theoretical Comparison of a Longitudinal versus a Transverse Transport Path through Diarylethene Molecular Switches

Bond-breaking; Crucial parameters; Decouplings; DFT method; Diarylethenes; Light activated switches; Molecular junction; Molecular switches; Performance; Trade off; Electronic, Optical and Magnetic Materials; Energy (all); Physical and Theoretical Chemistry; Surfaces, Coatings and Films; General Energy

Abstract :

[en] Diarylethene molecules are regularly used in molecular junctions as light-activated switches. Two crucial parameters drive the performance of these switches: (i) ON-OFF ratios and (ii) reversibility. In this work, we first show using the theoretical NEGF-DFT method that an efficient decoupling between the molecular backbone and the electrodes, which is necessary for reversibility, unfortunately, tends to weaken the ON-OFF ratio. We then show that this trade-off situation can be avoided by considering an alternative "transverse" contact configuration of the diarylethene, which exploits the bond breaking associated with the isomerization reaction. Interestingly, this transverse contact ensures both high on-off ratios (at least by 2 orders of magnitude) and an efficient decoupling of the active unit from the gold electrodes.

Disciplines :

Chemistry

Author, co-author :

Arbouch, Imane ; Université de Mons - UMONS > Faculté des Sciences > Service de Chimie des matériaux nouveaux

Cornil, Jérôme ; Service de Chimie des Matériaux Nouveaux, Department of Chemistry, University of Mons, Mons, Belgium

Van Dyck, Colin ; Université de Mons - UMONS > Faculté des Sciences > Service Chimie Physique Théorique

Language :

English

Title :

Theoretical Comparison of a Longitudinal versus a Transverse Transport Path through Diarylethene Molecular Switches

Publication date :

31 March 2022

Journal title :

Journal of Physical Chemistry. C, Nanomaterials and interfaces

ISSN :

1932-7447

eISSN :

1932-7455

Publisher :

American Chemical Society

Volume :

126

Issue :

Pages :

5675 - 5681

Peer reviewed :

Peer Reviewed verified by ORBi

Additional URL :

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcc.1c09797

Research institute :

Matériaux

Funders :

Fonds De La Recherche Scientifique - FNRS

Funding text :

C.V.D. gratefully acknowledges the computational support obtained from the Center for Nanoscale Materials (CNM at Argonne National Lab), an Office of Science User Facility, supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. The work of I.A. is supported by the Belgian National Fund for Scientific Research (F.R.S.-FNRS), thanks to the project SPINFUN (Convention T.0054.20). The authors also acknowledge the Consortium des Équipements de Calcul Intensif (CéCI) funded by the Belgian National Fund for Scientific Research (F.R.S.-FNRS) for providing the computational resources. J.C. is an FNRS research director.

Available on ORBi UMONS :

since 05 July 2022

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