Twister: Construction and structural relaxation of commensurate moir\'e superlattices

TL;DR

The paper introduces Twister, a software package that constructs and relaxes commensurate moiré superlattices in 2D materials, facilitating the study of their structural and electronic properties.

Contribution

Twister provides a versatile tool for constructing and relaxing moiré superlattices, enabling detailed theoretical analysis of 2D material heterostructures.

Findings

Efficient construction of commensurate moiré superlattices for various 2D materials.

Integration of structural relaxation using classical forcefields.

Facilitates exploration of electronic and vibrational properties of moiré systems.

Abstract

Introduction of a twist between layers of two-dimensional materials which leads to the formation of a moir\'e pattern is an emerging pathway to tune the electronic, vibrational and optical properties. The fascinating properties of these systems is often linked to large-scale structural reconstruction of the moir\'e pattern. Hence, an essential first step in the theoretical study of these systems is the construction and structural relaxation of the atoms in the moir\'e superlattice. We present the Twister package, a collection of tools that constructs commensurate superlattices for any combination of 2D materials and also helps perform structural relaxations of the moir\'e superlattice. Twister constructs commensurate moir\'e superlattices using the coincidence lattice method and provides an interface to perform structural relaxations using classical forcefields.