Resolving kinetics of halide separation in perovskites by polaron-based lattice model and in situ X-ray diffraction

Abstract Light-induced phase separation (LIPS) in mixed lead-halide perovskites is one of the major obstacles to high-efficiency perovskite-based tandem solar cells, yet the mechanisms that govern it remain unclear. Using in situ X-ray diffraction on MAPbBr 1.8 I 1.2 , we track coexisting phases through their lattice parameters and observe the same kinetics across all samples: phase separation sets in only after a delay, with an iodide-rich phase appearing abruptly at near-pure composition while the residual mixed phase drifts gradually towards bromide. To capture this behaviour, we extend the Kawasaki Hamiltonian, adding separate polaron-induced stress terms for electrons and holes, and evolve the halide lattice by Monte Carlo simulation. The model reproduces both the delay and the asymmetry, neither of which follows from standard Cahn-Hilliard kinetics. Within the model, the stronger coupling of electron polarons in bromide-rich regions dominates the driving force, pointing to electron-phonon coupling as a lever for suppressing LIPS.

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Publication Details

Journal
npj Computational Materials
Published
2026-11-06
DOI
https://doi.org/10.1038/s41524-026-02334-0
Primary Topic
Perovskite Materials and Applications
Type
article
Field-Weighted Citation Impact
0.00

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article

Resolving kinetics of halide separation in perovskites by polaron-based lattice model and in situ X-ray diffraction

Niels Scheffczyk, Frank Schreiber, Frederik Unger, Alexander Hinderhofer et al.
npj Computational Materials
Perovskite Materials and Applications
article

Resolving kinetics of halide separation in perovskites by polaron-based lattice model and in situ X-ray diffraction

Niels Scheffczyk, Frank Schreiber, Frederik Unger, Alexander Hinderhofer, Fabian Paulus, Paul Zimmermann, Fabian Westermeier, Ekaterina Kneschaurek, Yana Vaynzof, Sebastian Schwartzkopff, Hans Mauser, Dmitry Lapkin, Ivan Zaluzhnyy
article en

Abstract

Abstract Light-induced phase separation (LIPS) in mixed lead-halide perovskites is one of the major obstacles to high-efficiency perovskite-based tandem solar cells, yet the mechanisms that govern it remain unclear. Using in situ X-ray diffraction on MAPbBr 1.8 I 1.2 , we track coexisting phases through their lattice parameters and observe the same kinetics across all samples: phase separation sets in only after a delay, with an iodide-rich phase appearing abruptly at near-pure composition while the residual mixed phase drifts gradually towards bromide. To capture this behaviour, we extend the Kawasaki Hamiltonian, adding separate polaron-induced stress terms for electrons and holes, and evolve the halide lattice by Monte Carlo simulation. The model reproduces both the delay and the asymmetry, neither of which follows from standard Cahn-Hilliard kinetics. Within the model, the stronger coupling of electron polarons in bromide-rich regions dominates the driving force, pointing to electron-phonon coupling as a lever for suppressing LIPS.

npj Computational MaterialsVol. 12(1)
University of Siegen (DE), Deutsches Elektronen-Synchrotron DESY (DE), Leibniz Institute for Solid State and Materials Research (DE), Technische Universität Dresden (DE), University of Tübingen (DE)
European Commission, Deutsche Forschungsgemeinschaft, Eberhard Karls Universität Tübingen, Bundesministerium für Bildung und Forschung, HORIZON EUROPE Framework Programme, Deutsches Elektronen-Synchrotron
Openalex Percentile: Top 26%
Perovskite Materials and Applications
DOIOpen Access PDFOpenAlex
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