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

Abstract

Halide perovskites (HPs) are emerging as key materials in the fight against global warming with well recognized applications, such as photovoltaics, and emergent opportunities, such as photocatalysis for methane removal and environmental remediation. These current and emergent applications are enabled by a unique combination of high absorption coefficients, tunable band gaps, and long carrier diffusion lengths, making them highly efficient for solar energy conversion. To address the challenge of discovery and optimization of HPs in huge chemical and compositional spaces of possible candidates, this perspective discusses a comprehensive strategy for screening HPs through automated high-throughput and combinatorial synthesis techniques. A critical aspect of this approach is closing the characterization loop, where machine learning (ML) and human collaboration play pivotal roles. By leveraging human creativity and domain knowledge for hypothesis generation and employing ML to test and refine these hypotheses efficiently, we aim to accelerate the discovery and optimization of HPs under specific environmental conditions. This synergy enables rapid identification of the most promising materials, advancing from fundamental discovery to scalable manufacturability. Our ultimate goal of this work is to transition from laboratory-scale innovations to real-world applications, ensuring that HPs can be deployed effectively in technologies that mitigate global warming, such as in solar energy harvesting and methane removal systems.