Organic Solar Cells Based on Non-Fullerene Acceptors: From exciton formation to charge mobility

Abstract

Understanding charge transfer processes is essential to estimate the performance of photovoltaic technologies. Although experimental production is on the rise, yielding increasingly efficient devices, predictability relies on theoretical modeling. In view of the scientificand economic value of organic solar cells, the project employs state-of-the-art techniques to contemplate multiple steps of the energy conversion in organic devices based on non-fullerene electron acceptors. Exciton formation, diffusion and dissociation along with charged carriers mobility, will be investigated for donor:acceptor dimers of two different blends, PBDB-T:DTP-IC-4Ph and PTB7-Th:T2-ORH. From molecular dynamics simulations we will obtain an ensemble of dimer configurations that reflect experimental packing and aggregation of bulk heterojunctions, providing a realistic groundwork for determining key properties. In this sense, the project seeks to characterize promising devices by investigating electronic and mobility properties via atomistic simulations, and at the same time, support the development of new donor and acceptor materials.