Strain engineering of flat bands in buckled graphene superlattices

XY Yuan and ZC Zhang and SZ Zhu, PHYSICAL REVIEW B, 111, 235407 (2025).

DOI: 10.1103/PhysRevB.111.235407

Recent experiments have revealed the evidence of band flattening in monolayer graphene utilizing buckled superlattices. However, the fundamental understanding on the atomistic deformation fields in buckled graphene superlattice remains elusive, posing challenges for rationally utilizing such mechanism to access correlated electronic phases and topological properties. In this work, by combining continuum mechanics theory, molecular dynamics simulations, and quantum mechanical calculations, we have developed an analytical model that can accurately describe the postbuckling deformation fields, enabling large-scale computational design on band flattening and pseudomagnetic fields in buckled graphene superlattices. The shear strain gradient is found to be the dominating factor to induce giant pseudomagnetic fields. However, stronger pseudomagnetic fields do not necessarily induce stronger band flattening behavior, which supports recent experimental findings. Our results advance the understanding of flat bands and giant pseudomagnetic fields in monolayer graphene by compressive strain engineering.

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