Orientational control of twisted bilayer graphene via strain engineering

K Zhou and RM Liu and RJ Wang and LY Wang and J Xia and LF Wang and C Tang, THIN-WALLED STRUCTURES, 211, 113121 (2025).

DOI: 10.1016/j.tws.2025.113121

Strain engineering is a versatile and effective tool for modulating material behaviors and has been widely used to tune interfacial structure and properties of layered materials. Research in this field has hitherto largely focused on homojunctions, and heterostructures are less explored and insufficiently understood. Here, we use both analytical theoretical derivation and molecular dynamics simulations to study interface torsional dynamics of van der Waals heterostructures, taking a biaxially strained model of bilayer graphene for an exemplary case study. We examine the variation of torsional energy of two relatively twisted graphene layers, one of which is strained while the other is unstrained and free to rotate, to elucidate the size and strain effects on the twisting angle between the two layers. We find multiple metastable points during rotation and identify the angles at local and global minimal energy points for allowed and optimal interfacial stacking configurations. These results elucidate the atomistic mechanisms that stabilize the vdW heterostructures, providing crucial guidance for rational construction and optimization of a large class of heterostructures of layered materials with precisely tuned interlayer rotational orientation.

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