A first-principles perovskites potpourri: Electronic and excited-state structure of double, extended and non-perovskites
Linn Leppert a, Fykouras Kostas b
a MESA+ Institute for Nanotechnology, University of Twente, Enschede 7500 AE, The Netherlands
b Computational Chemical Physics, University of Twente
Materials for Sustainable Development Conference (MATSUS)
Proceedings of MATSUS Spring 2024 Conference (MATSUS24)
#NextGenSolar - Innovations beyond ABX3 perovskites: Materials development, Photophysics, and Devices
Barcelona, Spain, 2024 March 4th - 8th
Organizers: Silvia Motti and Marcello Righetto
Oral, Fykouras Kostas, presentation 102
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.

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