Bending Moire in Twisted Bilayer Graphene

ZB Zhu and Y Hou and HA Wu and YB Zhu, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 16, 45-52 (2024).

DOI: 10.1021/acs.jpclett.4c02981

Moire potentials caused by lattice mismatches significantly alter electrons in two-dimensional materials, inspiring the discovery of numerous unique physical properties. While strain modulates the structure and symmetry of the moire potential, serving as a tuning mechanism for interactions, the impact of out-of-plane deformation, e.g., bending, on the moire superlattice remains unknown. Here, we performed large-scale molecular dynamics simulations to study the evolution of the moire superlattice of twisted bilayer graphene under out-of-plane bending deformation. Our findings indicated that curvature- dependent bending caused both global and local lattice structure modifications in the moire superlattice. We revealed a linear relationship between lattice displacement and bending curvature across varying initial twist angles along with precise regulation of local interlayer rotation. Additionally, the atomic potential energy landscape revealed that the localized atomic stacks underwent a whirlpool-like transformation, becoming a relaxed superlattice. This work opens up new opportunities for tailoring moire superlattices by using out-of-plane bending engineering.

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