From Sunlight to Solutions: Closing the Loop on Halide Perovskites.

Area of Science:

• Materials Science
• Environmental Science
• Chemistry

Background:

• Halide perovskites (HPs) possess unique optoelectronic properties, including high absorption coefficients and tunable band gaps, making them efficient for solar energy conversion.
• Emerging applications for HPs include photocatalysis for methane removal and environmental remediation, crucial for combating global warming.

Purpose of the Study:

• To present a comprehensive strategy for accelerating the discovery and optimization of halide perovskites.
• To address the challenge of exploring vast chemical and compositional spaces for new HP materials.

Main Methods:

• Automated high-throughput and combinatorial synthesis techniques for HP screening.
• Integration of machine learning (ML) with human expertise for hypothesis generation and refinement.
• Closing the characterization loop through iterative ML-guided optimization.

Main Results:

• The proposed strategy enables rapid identification of promising HP materials tailored for specific environmental conditions.
• Synergy between human creativity and ML accelerates the materials discovery process.
• Facilitates the transition from laboratory-scale discovery to scalable manufacturability.

Conclusions:

• This approach significantly advances the development of HPs for critical applications in solar energy harvesting and methane removal.
• Accelerated discovery of HPs is key to deploying effective technologies for mitigating global warming.
• The combined human-ML strategy is vital for optimizing HPs for real-world environmental challenges.