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Molecular simulations of crystallization of halide perovskites

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Halide perovskites have a wide range of applications from light emitting diodes (LEDs) to photo-catalysts to cheaper perovskite solar cells (PSCs). Certified solar to power conversion efficiency of PSCs is now >25% [1], exceeding market leader polycrystalline silicon whereas silicon-perovskite tandem reaching >31%[2]. However, performance and stability of perovskite electronics depends on their morphological evolution, therefore it is crucial to understand their crystallization processes to gain better control over the synthesis processes. I perform molecular simulations and try to understand [1,3,4] and predict [4,5] the phase transitions in halide perovskite. In this talk, I will show my attempts on understanding the nucleation and solid-solid phase transitions in halide perovskites.

[1] Pseudo-halide anion engineering for α-FAPbI3 perovskite solar cells. Nature 592, (2021).


[3] Atomistic mechanism of the nucleation of methylammonium lead iodide perovskite from solution. Chemistry of Materials 32, (2019).

[4] A combined molecular dynamics and experimental study of two-step process enabling low-temperature formation of phase-pure α-FAPbI3. Science Advances 7.17 (2021).

[5] Vapor-assisted deposition of highly efficient, stable black-phase FAPbI3 perovskite solar cells. Science 370, (2020).

This talk is part of the Lennard-Jones Centre series.

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