Computational Identification of Novel Families of Nonfullerene Acceptors by Modification of Known Compounds

We considered a database of tens of thousands of known organic semiconductors and identified those compounds with computed electronic properties (orbital energies, excited state energies, and oscillator strengths) that would make them suitable as nonfullerene electron acceptors in organic solar cells. The range of parameters for the desirable acceptors is determined from a set of experimentally characterized high-efficiency nonfullerene acceptors. This search leads to similar to 30 lead compounds never considered before for organic photovoltaic applications. We then proceed to modify these compounds to bring their computed solubility in line with that of the best small-molecule nonfullerene acceptors. A further refinement of the search can be based on additional properties like the reorganization energy for chemical reduction. This simple strategy, which relies on a few easily computable parameters and can be expanded to a larger set of molecules, enables the identification of completely new chemical families to be explored experimentally.

Automated summary

By analyzing a database of known organic semiconductors, suitable compounds for nonfullerene electron acceptors in organic solar cells were identified, leading to the discovery of around 30 lead compounds never considered before for organic photovoltaic applications. Modifying these compounds to enhance their solubility allowed for the exploration of completely new chemical families, providing a simple strategy for further experimental investigations.