Data-Driven Controlled Synthesis of Oriented Quasi-Spherical CsPbBr3 Perovskite Materials

Shaohui Liu; Zijian Chen; Yingming Liu; Lingjun Wu; Boyuan Wang; Zixuan Wang; Bobin Wu; Xinyu Zhang; Jie Zhang; Mengyun Chen; Hao Huang; Junzhi Ye; Paul K Chu; Xue-Feng Yu; Lakshminarayana Polavarapu; Robert L Z Hoye; Feng Gao; Haitao Zhao

doi:10.1002/anie.202319480

Data-Driven Controlled Synthesis of Oriented Quasi-Spherical CsPbBr₃ Perovskite Materials

Angew Chem Int Ed Engl. 2024 Apr 2;63(14):e202319480. doi: 10.1002/anie.202319480. Epub 2024 Feb 29.

Authors

Shaohui Liu^{1

2

3}, Zijian Chen^{1

3

4}, Yingming Liu⁵, Lingjun Wu¹, Boyuan Wang³, Zixuan Wang^{1

3}, Bobin Wu^{1

2

3}, Xinyu Zhang^{1

3}, Jie Zhang^{1

2}, Mengyun Chen⁶, Hao Huang⁷, Junzhi Ye⁸, Paul K Chu⁹, Xue-Feng Yu⁷, Lakshminarayana Polavarapu¹⁰, Robert L Z Hoye⁸, Feng Gao⁶, Haitao Zhao¹

Affiliations

¹ Center for Intelligent and Biomimetic Systems, Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences, Shenzhen, 518055, Guangdong, PR China.
² Nano Science and Technology Institute, University of Science and Technology of China, Suzhou, 215000, PR China.
³ Wenzhou Institute of Technology, Digital Intelligent Manufacturing Research Center, Wenzhou, 325000, PR China.
⁴ Department of Chemical and Environmental Engineering, the University of Nottingham Ningbo China, Ningbo, 315100, PR China.
⁵ Centre for Photonics Information and Energy Materials, Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences, Shenzhen, 518055, Guangdong, PR China.
⁶ Department of Physics, Chemistry and Biology (IFM), Linköping University, Linköping, SE-58183, Sweden.
⁷ Materials Interfaces Center, Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences, Shenzhen, 518055, Guangdong, PR China.
⁸ Inorganic Chemistry Laboratory, University of Oxford, South Parks Road, Oxford, OX1 3QR, United Kingdom.
⁹ Department of Physics, Department of Materials Science and Engineering, and Department of Biomedical Engineering, City University of Hong Kong, Tat Chee Avenue, Kowloon, Hong Kong, China.
¹⁰ CINBIO, Materials Chemistry and Physics Group, University of Vigo, Campus Universitario Marcosende, Vigo, 36310, Spain.

PMID: 38317379
DOI: 10.1002/anie.202319480

Abstract

Controlled synthesis of lead-halide perovskite crystals is challenging yet attractive because of the pivotal role played by the crystal structure and growth conditions in regulating their properties. This study introduces data-driven strategies for the controlled synthesis of oriented quasi-spherical CsPbBr₃, alongside an investigation into the synthesis mechanism. High-throughput rapid characterization of absorption spectra and color under ultraviolet illumination was conducted using 23 possible ligands for the synthesis of CsPbBr₃ crystals. The links between the absorption spectra slope (difference in the absorbance at 400 nm and 450 nm divided by a wavelength interval of 50 nm) and crystal size were determined through statistical analysis of more than 100 related publications. Big data analysis and machine learning were employed to investigate a total of 688 absorption spectra and 652 color values, revealing correlations between synthesis parameters and properties. Ex situ characterization confirmed successful synthesis of oriented quasi-spherical CsPbBr₃ perovskites using polyvinylpyrrolidone and Acacia. Density functional theory calculations highlighted strong adsorption of Acacia on the (110) facet of CsPbBr₃. Optical properties of the oriented quasi-spherical perovskites prepared with these data-driven strategies were significantly improved. This study demonstrates that data-driven controlled synthesis facilitates morphology-controlled perovskites with excellent optical properties.

Keywords: Controlled synthesis; Data-driven; Perovskite.

Abstract

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