Researchers from the Beijing University of Chemical Technology, including Li Fu, Longfei Lv, Fan Zhang, Si Zhou, Weiwei Gao, and Jijun Zhao, have developed a novel approach to accelerate the discovery of materials that could enhance the efficiency of solar cells. Their work, published in the journal Nature Communications, focuses on a process called singlet fission, which has the potential to improve the performance of photovoltaic devices.
Singlet fission is a process where one excited state in a molecule splits into two, potentially allowing solar cells to convert more of the sun’s energy into electricity. However, identifying suitable materials for this process has been challenging due to the vast number of potential candidates and the high computational costs of traditional methods.
The researchers addressed this challenge by developing a high-throughput screening framework that uses a type of artificial intelligence called a graph neural network (GNN). This network was trained on a database of known molecules to predict key properties related to singlet fission. The GNN achieved impressive accuracy, with an average error of about 0.1 electron volts (eV) for the energy levels relevant to the process.
Using this trained GNN, the researchers screened over 20 million molecular structures from two large databases. This process significantly reduced the computational demand typically associated with validating these molecules using traditional quantum-chemical methods. The screening identified 180 potential singlet fission molecules and over 1,000 conformers.
Further assessments were conducted to evaluate the synthetic accessibility of these candidates and to refine the predictions using more advanced computational methods. This additional validation highlighted a subset of experimentally feasible candidates that could be pursued for practical applications.
The researchers’ approach demonstrates a powerful strategy for accelerating the discovery of functional molecules with optoelectronic applications. In the energy sector, this could lead to the development of more efficient solar cells, contributing to the advancement of renewable energy technologies. The study was published in Nature Communications, a highly respected journal in the field of scientific research.
This article is based on research available at arXiv.