RAtional Pathways TOwards high performance ORganic Semiconductors – RAPTORS

Conjugated organic molecules and polymers hold a great potential for flexible, cheap and eco-friendly (opto)electronics. This project has the ambition to provide a fundamental contribution to overcome existing bottlenecks currently hampering the widespread application of organic semiconductors, such as the modest charge mobility of molecular crystals or the limited understanding of the mechanism for molecular doping.

In a field mostly driven by serendipitous approaches, RAPTORS instead proposes a powerful and original multiscale and inter-disciplinary modeling approach synergistically combining molecular modelling techniques, state-of-the-art first principles calculations, and effective models targeting phenomena at the macroscopic scale. This comprehensive approach is explicitly designed to attain structure-property relationships and it ultimately aims at the disclosure of rational design rules for new materials with improved properties. Such a global strategy, will be applied to develop two complementary research axes: (i) The search for the next generation of high-mobility molecular semiconductors, to be pursued with a smart high-throughput computational screening of existing and yet-to-be-made compounds, built around the emerging “transient localization” framework for phonon- limited transport in soft van der Waals solids; (ii) The establishment of a reference theory for molecular doping, capable to rationalize the transition to conducting states at finite impurity concentrations, and to provide a unifying framework for p- and n-type doping in molecules and polymers, encompassing chemical and morphological aspects. Special emphasis will be given to many-body dielectric screening phenomena that are at core of other insulator-metal transitions, and that have been not considered in the context of molecular doping to date.

This research will be undertaken in close collaboration with a team of leading theoretical and experimental partners with complementary expertise, levering the ambitious scientific profile of the project, and fostering the French and European excellence in organic electronics fundamental and applied research.