Molecules, Vol. 28, Pages 1240: Energy Level Prediction of Organic Semiconductors for Photodetectors and Mining of a Photovoltaic Database to Search for New Building Units (Molecules)

Due to the large versatility in organic semiconductors, selecting a suitable (organic semiconductor) material for photodetectors is a challenging task. Integrating computer science and artificial intelligence with conventional methods in optimization and material synthesis can guide experimental researchers to develop, design, predict and discover high-performance materials for photodetectors. To find high-performance organic semiconductor materials for photodetectors, it is crucial to establish a relationship between photovoltaic properties and chemical structures before performing synthetic procedures in laboratories. Moreover, the fast prediction of energy levels is desirable for designing better organic semiconductor photodetectors. Herein, we first collected large sets of data containing photovoltaic properties of organic semiconductor photodetectors reported in the literature. In addition, molecular descriptors that make it easy and fast to predict the required properties were used to train machine learning models. Power conversion efficiency and energy levels were also predicted. Multiple models were trained using experimental data. The light gradient boosting machine (LGBM) regression model and Hist gradient booting regression model are the best models. The best models were further tuned to achieve better prediction ability. The reliability of our designed approach was further verified by mining the photovoltaic database to search for new building units. The results revealed that good consistency is obtained between experimental outcomes and model predictions, indicating that machine learning is a powerful approach to predict the properties of photodetectors, which can facilitate their rapid development in various fields.