Polymorphic crystallites model for monolayer amorphous materials

TL;DR

This paper introduces a polymorphic crystallite model for monolayer amorphous materials, validated across multiple systems, enhancing understanding of their atomic structures through machine learning and active learning techniques.

Contribution

The study proposes a novel polymorphic crystallite model for monolayer amorphous materials, validated on several multielement systems, advancing atomic-scale structural understanding.

Findings

Monolayer amorphous boron nitride contains coexisting $o-B_2N_2$ and $o-B_4N_4$ crystallites.

LiCl monolayer shows coexistence of hexagonal and tetragonal crystallites.

BCN monolayer contains a mix of graphene-like, h-BN-like, and borophene-like crystallites.

Abstract

Modeling the atomic structure of amorphous materials has long been a critical challenge in materials science. Recent advances in monolayer amorphous materials enable direct observation of their atomic structures, paving the way for a better understanding of their atomic-scale models. Here, we investigate amorphous multielement monolayers using machine learning potential from first-principles total energies via energy-driven kinetic Monte Carlo based active-learning framework. A polymorphic crystallite model is proposed to describe the atomic configuration of monolayer amorphous boron nitride, as it consists of coexisting crystallite of $o-B_2N_2$ and $o-B_4N_4$ structural motifs. Generality of the polymorphic crystallite model is further validated in two other multielement monolayer amorphous systems. Monolayer amorphous LiCl shows coexisting hexagonal and tetragonal crystallites, while monolayer amorphous BCN contains a combination of graphene-like, h-BN-like, and borophene-like crystallites. These findings expand the classical picture of amorphous structure models and offer new insight into the microscopic structure of amorphous materials.