Rotation of Graphene Flake Clamped between Two Strained h-BN Layers: Implications for Nanoscale Lubrication

Dynamic controllable rotation of graphene flakes between two strained h -BN layers under heterostrain regulation is explored by molecular dynamics (MD) and density functional theory (DFT). With synchronous (uniaxial, biaxial and shear) and asynchronous loading modes, biaxial strain yields the largest rotation range of ∼10° (−3.16 to 6.81°), driven by the direction of energy gradients. Stacking configuration analysis reveals the link between Moiré superlattice reconstruction and interlayer energy landscape, demonstrating that the stability of the rotation angle is positively correlated with the proportion of ABA stacking. DFT calculations validate nonuniform interlayer charge accumulation with the evolution of stacking configurations. Further, the impact of strain loading modes on lattice mismatch alters the stacking configuration distribution and affects rotation tendencies. Asynchronous strain introduces a complex triple Moiré reconstruction, allowing for tunable interlayer energy and materials properties. This work offers atomic-scale insights into strain-regulated dynamic rotation of trilayer heterostructures, enhancing understanding of energy mechanisms and developing two-dimensional nanodevices.