Modelling Photoswitchable Organic-Graphene Hybrids - MODIGLIANI

Project summary

MODIGLIANI aims at implementing an integrated computational materials engineering approach to the design of highly performing multifunctional nanocomposites, the multiscale characterization of their chemical and physical properties, and ultimately the modelling of their device characteristics. As model systems to challenge the computational approach we have chosen hybrid assemblies of graphene and self-assembled monolayers (SAM) of photochromic molecules for light-responsive field effect transistors. The strategy relies on the use of photochromic SAMs for decorating the metallic electrodes or gate dielectrics of the devices. We will develop a multi-faceted modelling platform that accounts for all relevant elementay processes in the response of the phototransistors upon light-induced switching of the photochromic molecules. The theoretical schemes will be validated against experiment and integrated as modules in a multiscale modelling environment for use in academia and industry.