Strong atomic reconstruction in twisted bilayers of highly flexible InSe: Machine-Learned Interatomic Potential and continuum model approaches

TL;DR

This study explores atomic relaxation in twisted bilayers of flexible InSe, using machine-learned interatomic potentials and continuum models to understand structural deformations and their effects on physical properties.

Contribution

The paper introduces a machine-learned interatomic potential for atomistic relaxation of twisted InSe bilayers and compares it with continuum models, revealing detailed atomic reconstruction behaviors.

Findings

Significant out-of-plane corrugation observed.

Formation of in-plane domains in relaxed structures.

Continuum models partially reproduce atomistic results.

Abstract

The relaxation of atomic positions to their optimal structural arrangement is crucial for understanding the emergence of new physical behavior in long scale superstructures in twisted bilayers of two-dimensional materials. The amount of deviation from a rigid moir\'e structure will depend on the elastic properties of the constituent monolayers which for the twisted bilayer - the more flexible the monolayers are, the lower the energy required to deform the layers to maximize the areas with an energetically optimal interlayer arrangement of atoms. We investigate this atomic reconstruction for twisted bilayers of highly flexible InSe. Results using two methods are demonstrated - first we train a machine-learned interatomic potential (MLIP) to enable fully atomistic relaxations of small-twist-angle large-length-scale moir\'e supercells while retaining density functional theory (DFT) level accuracy. We find substantial out-of-plane corrugation and in-plane domain formation for a wide range of twist angles and moir\'e length scales. We then adapt an existing continuum approach and show that it can reproduce some, but not all, features of the fully atomistic calculations.