Publication date: 22nd July 2026
Mechanical strain offers a powerful, non-chemical route to tune the structural and optoelectronic properties of halide perovskites, but capturing strain-induced phase transitions with first-principles accuracy at experimentally relevant length and time scales remains challenging. Here, we use molecular dynamics driven by machine-learned interatomic potentials (MLIPs) trained on-the-fly to investigate the response of MAPbI3 to biaxial strain. By modelling thin films as finite-thickness surface slabs, we resolve how strain is accommodated differently in the bulk-like interior versus the surface layers. We find that tensile biaxial strain drives a tetragonal-to-cubic phase transition, consistent with recent experimental reports of epitaxially stabilized cubic MAPbI3 thin films grown under tensile strain [1]. We link this structural transition to systematic changes in the electronic band gap, and show that the surface layers exhibit a distinct strain and phase response from the bulk. Our results demonstrate the power of MLIP-driven molecular dynamics for resolving strain-induced phase transitions in halide perovskites beyond the reach of conventional ab initio approaches, and offer microscopic insight relevant to strain engineering in single-crystal and thin-film perovskite devices.
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