Machine learning property prediction for organic photovoltaic devices

Abstract Organic photovoltaic (OPV) materials are promising candidates for cheap, printable solar cells. However, there are a very large number of potential donors and acceptors, making selection of the best materials difficult. Here, we show that machine-learning approaches can leverage computationally expensive DFT calculations to estimate important OPV materials properties quickly and accurately. We generate quantitative relationships between simple and interpretable chemical signature and one-hot descriptors and OPV power conversion efficiency (PCE), open circuit potential ( V oc ), short circuit density ( J sc ), highest occupied molecular orbital (HOMO) energy, lowest unoccupied molecular orbital (LUMO) energy, and the HOMO–LUMO gap. The most robust and predictive models could predict PCE (computed by DFT) with a standard error of ±0.5 for percentage PCE for both the training and test set. This model is useful for pre-screening potential donor and acceptor materials for OPV applications, accelerating design of these devices for green energy applications.