Data-driven microstructural optimization of Ag-Bi-I perovskite-inspired materials

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Nandishwara, Kshithij Mysore and Cheng, Shuan and Liu, Pengjun and Zhu, Huimin and Guo, Xiaoyu and Massabuau, Fabien C.-P. and Hoye, Robert L. Z. and Sun, Shijing (2025) Data-driven microstructural optimization of Ag-Bi-I perovskite-inspired materials. npj Computational Materials, 11 (1). 210. ISSN 2057-3960 (https://doi.org/10.1038/s41524-025-01701-7)

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Abstract

Microstructural design is crucial yet challenging for thin-film semiconductors, creating barriers for new materials to achieve practical applications in photovoltaics and optoelectronics. We present the Daisy Visual Intelligence Framework (Daisy), which combines multiple AI models to learn from historical microscopic images and propose new synthesis conditions towards desirable microstructures. Daisy consists of an image interpreter to extract grain and defect statistics, and a reinforcement-learning-driven synthesis planner to optimize thin-film morphology. Using Ag-Bi-I perovskite-inspired materials as a case study, Daisy achieved over 120× and 87× acceleration in image analysis and synthesis planning, respectively, compared to manual methods. Processing parameters for AgBiI4 were optimized from over 1700 possible synthesis conditions within 3.5 min, yielding experimentally validated films with no visible pinholes and average grain sizes 14.5% larger than the historical mean. Our work advances computational frameworks for self-driving labs and shedding light on AI-accelerated microstructure development for emerging thin-film materials.

ORCID iDs

Nandishwara, Kshithij Mysore, Cheng, Shuan, Liu, Pengjun, Zhu, Huimin, Guo, Xiaoyu, Massabuau, Fabien C.-P. ORCID logoORCID: https://orcid.org/0000-0003-1008-1652, Hoye, Robert L. Z. and Sun, Shijing;
CORE (COnnecting REpositories)