Emerging Chalcohalide Materials for Energy Applications

Semiconductors with multiple anions currently provide a new materials platform from which improved functionality emerges, posing new challenges and opportunities in material science. This review has endeavored to emphasize the versatility of the emerging family of semiconductors consisting of mixed chalcogen and halogen anions, known as chalcohalides. As they are multifunctional, these materials are of general interest to the wider research community, ranging from theoretical/computational scientists to experimental materials scientists. This review provides a comprehensive overview of the development of emerging Bi-and Sb-based as well as a new Cu, Sn, Pb, Ag, and hybrid organic-inorganic perovskite-based chalcohalides. We first highlight the high-throughput computational techniques to design and develop these chalcohalide materials. We then proceed to discuss their optoelectronic properties, band structures, stability, and structural chemistry employing theoretical and experimental underpinning toward high-performance devices. Next, we present an overview of recent advancements in the synthesis and their wide range of applications in energy conversion and storage devices. Finally, we conclude the review by outlining the impediments and important aspects in this field as well as offering perspectives on future research directions to further promote the development of chalcohalide materials in practical applications in the future.

Automated summary

This review provides an overview of the development of versatile chalcohalide materials, focusing on their design, synthesis, optoelectronic properties, and applications in energy conversion and storage devices. Computational techniques, theoretical and experimental approaches are employed to understand the band structures, stability, and structural chemistry of these materials. The review also discusses the challenges and future research directions in this field.