A Simple and Promising Prediction Model to Analyze the Optical Properties of Organic Photovoltaic Materials

Optimizing light utilization is crucial in organic photovoltaics. Understanding the intricate connection between the optical properties and the chemical structure of organic materials is pivotal yet challenging in this regard. Herein, over 2800 published reports with a database of ≈300 organic non‐fullerene acceptors (NFAs) are surveyed and a mathematical model suitable for predicting and analyzing the optical properties of organic photovoltaic materials is established. The model is used to predict the optical properties of representative NFAs within experimental error, including four newly synthesized organic materials to validate the model. In addition, the reliability and applicability of the model through data transformation are demonstrated and it is found that the addition of double bonds and asymmetry in the chemical structure does not necessarily reduce the optical bandgap of organic materials. Based on the model, the strong noncovalent interaction is more significant than the weak noncovalent interaction and asymmetry on the reduction of the bandgap, which provides new insights into the design and development of organic photovoltaic materials with tunable optical properties.