Principled Exploration of Bipyridine and Terpyridine Additives to Promote Methylammonium Lead Iodide Perovskite Crystallization
Name
20220718_additives_manuscript_rev_12.pdf
Description
Accepted version
Size
1.09 MB
Format
Adobe PDF
Checksum (MD5)
7d3a0a8192a450e0b6d47c2ffcd35a8e
Author(s)
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
Date Issued
August 1, 2022
Journal
Crystal Growth & Design
Publisher
American Chemical Society
Citation
Cryst. Growth Des. 2022, 22, 9, 5424–5431.
Version
Author's final manuscript
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.
MIT Department
Massachusetts Institute of Technology. Department of Mechanical Engineering
Terms of Use
Creative Commons Attribution-Noncommercial-ShareAlike
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DOI of Published Version
https://doi.org/10.1021/acs.cgd.2c00522
