Computational design of novel radical emitters for light-emitting diodes
Open-shell molecular emitters appear as attractive systems to bypass the spin statistical bottleneck in organic light-emitting diodes (OLED). As this is a very recent field, structure-property relationships have not been explored yet. In this project, we will use state-of-the-art computational methods combining statistical classical mechanics and quantum-chemistry to study the radiative and non-radiative decay processes in novel radical emitters. We will also perform a mechanistic study of how electrons and holes generated in the emissive layer of the OLED can efficiently recombine and funnel through energy transfer processes from the embedding host material to the emissive guest molecules. The theoretical work will be performed in a close collaborative feedback loop with experimental groups.