This study investigates the nuclear quantum effects (NQEs) in graphene/hexagonal boron nitride (G/hBN) heterostructures at low temperatures and explores the modulation of these effects through mechanical tensile strain. By employing path integral molecular dynamics simulations to account for the quantum nature of atomic nuclei in conjunction with density functional theory and machine learning potential models, we enable the simulation of large-scale systems over extended timescales. Our findings reveal that significant, albeit transient, NQEs are present during the transition from AA to AB stacking. We demonstrate that the application of appropriate mechanical tensile strain can effectively prolong the duration of this quantum state and, in certain cases, stabilize NQEs in an intermediate state, preventing their evolution into a classical state. This work provides insights into the stacking transition mechanisms and NQEs in G/hBN heterostructures, proposing potential methods for regulating these quantum properties. These findings have considerable significance for the understanding and control of quantum characteristics in two-dimensional material heterostructures.

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• Bilayer films
• Ab initio molecular dynamics
• Machine learning
• Path-integral methods