Theory for Lattice Relaxation in Marginal Twist Moirés

Abstract

Atomically thin moiré materials behave like elastic membranes where at very small twist angles, the van der Waals adhesion energy much exceeds the strain energy. In this ``marginal twist" regime, regions with low adhesion energy expand, covering most of the moiré unit cell, while all the unfavorable energy configurations shrink to form topological defects linked by a periodic network of domain walls. We find analytical expressions that successfully capture this strong-coupling regime for both the triangular soliton network and the honeycomb soliton network matching predictions from LAMMPS molecular dynamics simulations, and numerical solutions of continuum elasticity theory. There is an emergent universality where the theory is characterized by a single twist-angle dependent parameter. Our formalism is essential to understand experiments on a wide-range of materials of current interest including twisted bilayer graphene, both parallel and antiparallel stacked tWSe2 and tMoTe2, and any other twisted homobilayer with the same stacking symmetry.