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cond-mat.mtrl-sci2026
Data-driven atomistic modelling of hybrid halide perovskite passivation
Laura-Bianca Paşca, Henry J. Snaith, Volker L. Deringer
Molecular passivation of surface defects is key to improving the optoelectronic performance of hybrid halide perovskite materials, but the underlying atomistic mechanisms are incom…
cond-mat.mtrl-sci2025
Machine-learning-driven modelling of amorphous and polycrystalline BaZrS
Laura-Bianca Paşca, Yuanbin Liu, Andy S. Anker +2
The chalcogenide perovskite material BaZrS is of growing interest for emerging thin-film photovoltaics. Here we show how machine-learning-driven modelling can be used to desc…