Analytical Model for Atomic Relaxation in Twisted Moire Materials

MM Al Ezzi and GN Pallewela and C De Beule and EJ Mele and S Adam, PHYSICAL REVIEW LETTERS, 133, 266201 (2024).

DOI: 10.1103/PhysRevLett.133.266201

By virtue of being atomically thin, the electronic properties of heterostructures built from twodimensional materials are strongly influenced by atomic relaxation. The atomic layers behave as flexible membranes rather than rigid crystals. Here we develop an analytical theory of lattice relaxation in twisted moire materials. We obtain analytical results for the lattice displacements and corresponding pseudo gauge fields, as a function of twist angle. We benchmark our results for twisted bilayer graphene and twisted WSe2 bilayers using large-scale molecular dynamics simulations. Our single- parameter theory is valid in graphene bilayers for twist angles B >= 0.7 degrees, and in twisted WSe2 for B >= 1.6 degrees. We also investigate how relaxation alters the electronic structure in twisted bilayer graphene, providing a simple extension to the continuum model to account for lattice relaxation.

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