Proceedings of MATSUS23 & Sustainable Technology Forum València (STECH23) (MATSUS23)
DOI: https://doi.org/10.29363/nanoge.matsus.2023.094
Publication date: 22nd December 2022
Lone pair containing solar absorbers are of interest due to their beneficial charge and defect screening properties which are similar to those of the exceptionally efficient lead halide hybrid perovskites. Both bismuth and antimony absorbers are composed of earth-abundant materials and experience the same beneficial relativistic effects that act to increase the width of the conduction band. Unlike lead, however, bismuth and antimony are non-toxic and non-bioaccumulating, meaning the impact of environmental contamination is greatly reduced. In this talk, we outline general design rules for emerging earth-abundant chalcogenide photovoltaics. We demonstrate how these rules apply to the most promising PV absorbers. Using a data driven approach, we identify a new class of layered lone-pair materials that have not yet been tested as photovoltaics but which possess promising optoelectronic and charge transport properties. We highlight the potential of this materials class as PV absorbers using relativistic hybrid density functional theory and simulations of device performance.