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arXiv · 2607.05321

Data-driven atomistic modelling of hybrid halide perovskite passivation

Laura-Bianca Paşca·Henry J. Snaith·Volker L. Deringer
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Abstract

Molecular passivation of surface defects is key to improving the optoelectronic performance of hybrid halide perovskite materials, but the underlying atomistic mechanisms are incompletely understood. While machine-learned interatomic potentials are now widely used to simulate complex molecular and crystalline systems, their application to experimentally-realistic scenarios - such as molecules coordinating to perovskite surfaces - is still far from trivial. Here, we describe a multistep training pipeline, resembling continuous fine-tuning used for large language models, to underpin atomistic modelling and computational experiments in this domain. Our protocol involves two components: (i) a large, curated, and open dataset of diverse metal and hybrid halide perovskite structures ('hyP-26'); and (ii) a small, specialised dataset for an amino-silane molecule passivating the surface, providing highly specific information for fine-tuning. We apply this approach to explore collective behaviour at a mixed-composition halide perovskite surface passivated with a varying coverage of amino-silane molecules, revealing an evolution of interactions with increasing molecular surface coverage.

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Laura-Bianca Paşca, Henry J. Snaith, Volker L. Deringer. 2026-07-06. Data-driven atomistic modelling of hybrid halide perovskite passivation. https://arxiv.org/abs/2607.05321

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