First-Principles-Aided Cartography of Excitons in Metal-Halide Perovskites
Linn Leppert a
a MESA+ Institute for Nanotechnology, University of Twente, Enschede 7500 AE, The Netherlands
Proceedings of Device Physics Characterization and Interpretation in Perovskite and Organic Materials (DEPERO)
València, Spain, 2023 October 3rd - 5th
Organizers: Sandheep Ravishankar, Juan Bisquert and Evelyne Knapp
Invited Speaker, Linn Leppert, presentation 007
Publication date: 14th September 2023

Excitons are neutral quasiparticles that are formed in semiconductors and insulators upon absorption of photons. Their formation, diffusion, lifetime, and recombination are key for understanding light-conversion processes and designing materials for tailored applications, such as photovoltaics, sensing, lighting, and quantum computing. Metal-halide perovskites are a structurally and chemically diverse class of materials that have been explored in all these application areas.

In this presentation, I will discuss our recent efforts to use first-principles numerical simulation techniques for modelling the formation of excitons in metal-halide perovskites and provide design rules for bespoke material properties. Our calculations allow us to map the complex landscape of electronic properties and excitons, understand the impact of chemical heterogeneity [1 - 4], dimensionality [5 -7] and temperature effects [7], and provide chemically intuitive rules for when to trust canonical models for excitons in these materials.

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