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

Area of Science:

• Materials Science
• Crystallography
• Nanotechnology

Background:

• Controlled synthesis of lead-halide perovskite crystals, like CsPbBr3, is crucial for tuning their optoelectronic properties.
• Crystal structure and growth conditions significantly impact perovskite performance, making controlled synthesis a key challenge.
• Existing methods often lack precise control over morphology and properties, necessitating advanced synthesis strategies.

Purpose of the Study:

• To develop data-driven strategies for the controlled synthesis of oriented quasi-spherical CsPbBr3 perovskite crystals.
• To investigate the synthesis mechanism and identify correlations between synthesis parameters and crystal properties.
• To enhance the optical properties of CsPbBr3 perovskites through morphology control.

Main Methods:

• High-throughput characterization of absorption spectra and color for 23 ligands.
• Statistical analysis of over 100 publications to link absorption spectra slope and crystal size.
• Big data analysis and machine learning applied to 688 absorption spectra and 652 color values.
• Ex situ characterization and Density Functional Theory (DFT) calculations.

Main Results:

• Successful synthesis of oriented quasi-spherical CsPbBr3 perovskites using polyvinylpyrrolidone and Acacia ligands.
• Identification of correlations between synthesis parameters, crystal morphology, and optical properties.
• DFT calculations revealed strong adsorption of Acacia on the CsPbBr3 (110) facet, influencing crystal growth.
• Data-driven synthesis significantly improved the optical properties of the resulting perovskites.

Conclusions:

• Data-driven controlled synthesis is an effective strategy for achieving morphology-controlled CsPbBr3 perovskites.
• This approach facilitates the production of perovskites with excellent and predictable optical properties.
• The findings pave the way for scalable and precise fabrication of high-performance perovskite materials.