Researchers combine computation and materials informatics to discover new perovskite for potential use in photovoltaics

July 31, 2019
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Perovskite has been the material for photovoltaic cells, and current research focuses on the discovery of lead-free perovskite. A team of researchers from Washington University in St. Louis discovered and synthesized this type of perovskite through the combination of a computational approach and materials informatics. Specifically, they performed quantum mechanics computations to generate more than 30,000 possibilities. MI then came in and filtered the candidates and recommended one material to be synthesized, which the researchers then synthesized experimentally. This case represents a good and typical example of how MI, modeling and simulation, and experimentation play together, and it helps clients further clarify the use case of MI.

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