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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 48: Hybrid, Organic and Perovskite Optoelectronics and Photovoltaics VI
CPP 48.1: Vortrag
Donnerstag, 12. März 2026, 11:30–11:45, ZEU/LICH
Simulating Light Induced Phase Separation in Mixed Halide Perovskites — •Sebastian Schwartzkopff, Ivan Zaluzhnyy, Ekatarina Kneschaurek, Paul Zimmermann, Dmitry Lapkin, Hans Mauser, Alexander Hinderhofer, and Frank Schreiber — University of Tübingen
By varying the halide composition in mixed organic-inorganic perovskites such as MAPbBr1.8I1.2 (MA-methylammonium), one can precisely tune the band gap. This is a desirable property for solar cell design, as it allows for the production of high efficiency solar cells. However, illumination with visible light drives these materials to phase-separate into Br-rich and I-rich domains, thereby degrading the tuned bandgap. To better understand and potentially control this behavior, we employ phenomenological approaches such as Cahn-Hilliard and Monte Carlo models. While Cahn-Hilliard methods were initially explored, they proved challenging in reproducing experimentally observed dynamics. On the other hand, Monte Carlo methods have shown themselves to enable a systematic exploration of how factors such as halide ratio, charge-carrier density, temperature, and illumination intensity influence light-induced phase separation. Overall, we found that Monte Carlo simulations, with appropriately chosen parameters, can successfully reproduce key features observed in experimental diffraction measurements.
Keywords: Perovskite; X-ray diffraction; Monte Carlo; Cahn-Hilliard; Phase transition