Lateral Graphene-Metallene Interfaces at the Nanoscale

TL;DR

This study combines density-functional theory and machine learning to analyze the stability and properties of lateral graphene-metallene interfaces, revealing that smooth profiles and transition metals yield the most stable configurations.

Contribution

It introduces a combined computational approach to systematically study and optimize graphene-metallene interfaces, advancing understanding of their stability and electronic properties.

Findings

Interfaces are most stable with smooth profiles.

Transition metals form the most stable interfaces.

Machine-learning potentials accurately model these interfaces.

Abstract

Metallenes are atomically thin, nonlayered two-dimensional materials. While they have appealing properties, their isotropic metallic bonding makes their stabilization difficult and presents considerable challenges to their synthesis and practical applications. However, their stabilization can still be achieved by suspending them in the pores of two-dimensional template materials, making the properties of lateral interfaces of metallenes scientifically relevant. Here, we combined density-functional theory and universal machine-learning interatomic potentials to study lateral interfaces between graphene and 45 metallenes with various profiles. We optimized the interfaces and analyzed their energies, electronic structures, and stabilities at room temperature, defect formations, and structural deformations. While broad trends were identified using machine-learning analysis of all interfaces, density-functional theory was the main tool for studying the microscopic properties of selected elements. We found that the interfaces are the most stable energetically and with respect to lattice mismatch, defect formation, and lateral strain when their profiles were geometrically smooth. The most stable interfaces are found for transition metals. In addition, we demonstrate how universal machine-learning interatomic potentials now offer the accuracy required for the modeling of graphene-metallene interfaces. By systematically expanding the understanding of metallenes' interface properties, we hope these results guide and accelerate their synthesis to enable future applications and benefit from metallenes' appealing properties.