Uma V. Ghorpade1,2, Mahesh P. Suryawanshi2,* Martin A. Green2, Tom Wu3, Xiaojing Hao2, and Kevin M. Ryan1
1Department of Chemical Sciences and Bernal Institute, University of Limerick, Limerick V94 T9PX, Ireland.
2School of Photovoltaics and Renewable Energy Engineering, University of New South Wales, Sydney, New South Wales 2052, Australia.
3School of Materials Science and Engineering, University of New South Wales, Sydney, New South Wales 2052, Australia.
Link to paper: https://pubs.acs.org/doi/10.1021/acs.chemrev.2c00422#
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 endeavoured 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.