Placing a two-dimensional lattice on another with a small rotation gives rise to periodic “moiré” patterns on a superlattice scale much larger than the original lattice. This incommensurate stacking of multilayered two-dimensional materials is a challenging problem from a computational perspective since the moiré supercell has thousands of atoms.
The configuration (disregistry) space is a natural description of such incommensurate layered materials, based on the local environment of atomic positions, and gives an accurate and efficient computational method for the mechanical and the electronic properties to 2D multilayered heterostructures. Our configuration space approach can also model heterostructures such as twisted trilayer graphene for which there does not exist a 2D moiré superlattice by reformulating the moiré of moiré structure in the 4D configuration space.
Copyright. All Rights Reserved.