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. In this work, we survey over 2800 published reports with a database of ∽300 organic non‐fullerene acceptors (NFAs), and establish a mathematical model suitable for prediction and analyzing the optical properties of organic photovoltaic materials. We employ the model to predict the optical properties of representative NFAs within experimental error, including four newly synthesized organic materials to validate the model. In addition, we demonstrate the reliability and applicability of the model through data transformation and find 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, we propose that the strong non‐covalent interaction is more significant than the weak non‐covalent 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.This article is protected by copyright. All rights reserved.