Proceedings of MATSUS Spring 2024 Conference (MATSUS24)
DOI: https://doi.org/10.29363/nanoge.matsus.2024.102
Publication date: 18th December 2023
Perovskite solar cells in which methylammonium lead iodide (MAPbI3) is used as a solar absorber material, have reached maturity in the last years owing to a concerted effort to optimize material synthesis, stability, and device architectures and performance. However, the halide perovskite family features thousands of stable members beyond MAPbI3, with broad compositional tunabilty and a wide range of optoelectronic properties. With this talk, I will provide an overview of our current understanding of the electronic and excited-state structure of several classes of perovskites and perovskite-like structures beyond ABX3 featuring double perovskites, extended perovskites, and chalcohalide materials. Our first-principles calculations based on the GW and Bethe-Salpeter Equation approaches, allow us to map the complex landscape of electronic properties and excitons, understand the impact of chemical and structural heterogeneity, dimensionality, and temperature effects, and provide chemically intuitive rules for when to trust canonical textbook models for excitons in these materials.