Principled Exploration of Bipyridine and Terpyridine Additives to Promote Methylammonium Lead Iodide Perovskite Crystallization

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 hyp...

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Bibliographic Details
Published in:	Crystal growth & design Vol. 22; no. 9; pp. 5424 - 5431
Main Authors:	Hartono, Noor Titan Putri, Ani Najeeb, Mansoor, Li, Zhi, Nega, Philip W., Fleming, Clare A., Sun, Xiaohe, Chan, Emory M., Abate, Antonio, Norquist, Alexander J., Schrier, Joshua, Buonassisi, Tonio
Format:	Journal Article
Language:	English
Published:	American Chemical Society 07-09-2022
Online Access:	Get full text
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Summary:	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.
ISSN:	1528-7483 1528-7505
DOI:	10.1021/acs.cgd.2c00522