Perovskite solar cells offer great potential for smart energy applications due to their flexibility and solution processability. However, the use of solution-based techniques has resulted in significant variations in device fabrication, leading to inconsistent results on the same composition. Machine learning (ML) and data science offer a potential solution to these challenges by enabling the automated design of perovskite solar cells. In this study, we leveraged machine learning tools to predict the band gap of hybrid organic-inorganic perovskites (HOIPs) and the power conversion efficiency of their solar cell devices. By analyzing 42 000 experimental datasets, we developed ML models for perovskite device design through a two-step predicting method, enabling the automation of perovskite materials development and device optimization. Additionally, band gap dependence of device parameters from experimental data is also validated, as predicted by the Shockley-Queisser model. This work has the potential to streamline the development of perovskite solar cells (PSCs) and optimize their performance without relying on time-consuming trial-and-error approaches.
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