Chemical Robotics Enabled Exploration of Stability and Photoluminescent Behavior in Multicomponent Hybrid Perovskites via Machine Learning

08 June 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Hybrid organic-inorganic perovskites have attracted immense interest as a promising material for the next-generation solar cells; however, issues regarding long-term stability still require further study. Here, we develop automated experimental workflow based on combinatorial synthesis and rapid throughput characterization to explore long-term stability of these materials in ambient conditions, and apply it to four model perovskite systems: MAxFAyCs1-x-yPbBr3, MAxFAyCs1-x-yPbI3, (CsxFAyMA1-x-yPb(Brx+yI1-x-y)3) and (CsxMAyFA1-x-yPb(Ix+yBr1-x-y)3). We also develop a machine learning-based workflow to quantify the evolution of each system as a function of composition based on overall changes in photoluminescence spectra, as well as specific peak positions and intensities. We find the stability dependence on composition to be extremely non-uniform within the composition space, suggesting the presence of potential preferential compositional regions. This proposed workflow is universal and can be applied to other perovskite systems and solution-processable materials. Furthermore, incorporation of experimental optimization methods, e.g., those based on Gaussian Processes, will enable the transition from combinatorial synthesis to guide materials research and optimization.

Keywords

hybrid perovskites
photoluminescence
chemical robotics
Machine Learning

Supplementary materials

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ML automated synthesis 05-30-2020-Final
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