Analytical Model for Atomic Relaxation in Twisted Moir\'e Materials

Abstract

By virtue of being atomically thin, the electronic properties of heterostructures built from two-dimensional 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 moir\'e 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 WSe$_2$ bilayers using large-scale molecular dynamics simulations. Our \textit{single-parameter} theory is valid in graphene bilayers for twist angles $\theta ~\gtrsim 0.7^\circ$, and in twisted WSe$_2$ for $\theta ~\gtrsim 1.6^\circ$. 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.