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An Ensemble Learning Platform for the Large-Scale Exploration of New Double Perovskites.

Lead-free double perovskites are regarded as stable and green optoelectronic alternatives to single perovskites, but may exhibit indirect band gaps and high effective masses, thus limiting their maximum photovoltaic efficiency. Considering that the trial-and-error experimental and computational approaches cannot quickly identify ideal candidates, we propose an ensemble learning workflow to screen all suitable double perovskites from the periodic table, with a high predictive accuracy of 92% and a computed speed that is ∼108 faster than ab initio calculations. From ∼23 314 unexplored double perovskites, we successfully identify six candidates that exhibit suitable band gaps (1.0-2.0 eV), where two have direct band gaps and low effective masses. They all show good thermal stabilities that are hopefully able to be synthesized. The proposed ML workflow immensely shortens the screening cycle for double perovskites, which will greatly promote the development and application of photovoltaic devices.