LAUSR

Abstract Molecular switches have been promising candidates in the context of information storage, sensors, optical devices, etc. and play a prominent role in molecular nanotechnology. Motivated by the recent experimental and theoretical studies on molecular switching in the vicinity of carbon-based materials like fullerenes, carbon nanotubes and graphene, herein, we investigate the switching process in two classic molecular switches, azobenzene and disperse orange 3 when adsorbed on graphyne (GY) and graphdiyne (GDY). The adsorption energies of the switches on these networks lie in between the physisorption and chemisorption regimes, lending appropriate control of the cis -trans isomerization process. The computed activation barriers and rates of isomerization on GY and GDY reveal that these materials could be employed in synergy with graphene as templates for azo-based solar thermal fuels and in the domain of data storage devices. To the best of our knowledge, this article is the first report (theoretical or experimental) probing molecular switching on GY and GDY.