Rethinking Organic materials: from Design to Efficient Optoelectronics

This project aims to demonstrate the bottom-up design of new organic materials for Organic Photovoltaics (OPVs) and Organic Light-Emitting Diodes (OLEDs) through a combination of computational techniques at both classical and quantum level. Thanks to their flexibility and tunable optical properties, organic materials play a central role in renewable energy sources (OPVs) and energy-efficient lighting (OLEDs), critical technologies for the mission M2C2 of the PNRR. The major limitation for fully exploiting these technologies is the lack of performance predictability from chemical structures, due to many factors, such as conformations, morphology, energy levels matching, environmental effects, and competition among processes influencing the final efficiency. We will model OPV and OLED devices from molecular to mesoscopic scales combining Quantum Mechanics, Molecular Dynamics, Fermi’s Golden Rule, and kinetic Monte Carlo models, to estimate the overall performance due to competing processes occurring in realistic morphologies. The project's success hinges on integrating long-standing partners' expertise with software developed in the framework of Spoke 7 within the scope of CN1. The results and tools developed within RODEO will be shared with the scientific community through an OpenAccess policy, which in turn will accelerate the pace of materials discovery in both academic and industrial sectors.