Evaluation-oriented exploration of photo energy conversion systems: from fundamental optoelectronics and material screening to the combination with data science.

Light is a form of energy that can be converted to electric and chemical energies. Thus, organic photovoltaics (OPVs), perovskite solar cells (PSCs), photocatalysts, and photodetectors have evolved as scientific and commercial enterprises. However, the complex photochemical reactions and multicomponent materials involved in these systems have hampered rapid progress in their fundamental understanding and material design. This review showcases the evaluation-oriented exploration of photo energy conversion materials by using electrodeless time-resolved microwave conductivity (TRMC) and materials informatics (MI). TRMC with its unique options (excitation sources, environmental control, frequency modulation, etc.) provides not only accelerated experimental screening of OPV and PSC materials but also a versatile route toward shedding light on their charge carrier dynamics. Furthermore, MI powered by machine learning is shown to allow extremely high-throughput exploration in the large molecular space, which is compatible with experimental screening and combinatorial synthesis.