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  Hartono, N.T.P.; Ani Najeeb, M.; Li, Z.; Nega, P.W.; Fleming, C.A.; Sun, X.; Chan, E.M.; Abate, A.; Norquist, A.J.; Schrier, J.; Buonassisi, T.: Principled Exploration of Bipyridine and Terpyridine Additives to Promote Methylammonium Lead Iodide Perovskite Crystallization. Crystal Growth & Design 22 (2022), p. 5424-5431

10.1021/acs.cgd.2c00522

Abstract:
Additives in the precursor solution can promote lead-halide perovskite (LHP) crystallization. We present a systematic exploration of nine (9) bipyridine- and terpyridine-based additives selected from 29 candidates using high-throughput single-crystal growth. To combat selection bias and generate hypotheses for future experimental cycles of learning, we featurize candidate additives using Mordred descriptors and compare similarity metrics. A previously unreported additive, 6,6′-dimethyl-2,2′-dipyridyl, is shown to work particularly well (the highest top 10th percentile is ∼3.8 mm, in comparison to ∼1.9 mm without additive) in improving the crystallization of prototypical methylammonium lead iodide (MAPbI3). Our strategy of machine-learning-guided high-throughput experimentation is generally applicable to other crystal growth problems.