Atomically Thin Metallenes at the Edge

TL;DR

This study uses density-functional theory to analyze the properties of edges in atomically thin metallenes, revealing element- and lattice-dependent behaviors crucial for their stability and potential applications.

Contribution

It provides a detailed theoretical investigation of edge properties in various metallene materials, a previously underexplored aspect.

Findings

Edge properties vary with element and lattice type.

Some properties show clear trends, others are highly sensitive.

Understanding edges aids in metallene synthesis and application development.

Abstract

Atomically thin metallenes are a new family of materials representing the ultimate limit of a thin free-electron gas for novel applications. Although metallene research has gained traction, limited attention has been paid to the properties of their ubiquitous edges. Here, we use density-functional theory simulations to investigate various edges of Mg, Cu, Y, Au, and Pb metallenes with hexagonal and buckled honeycomb lattices. Investigating relaxations, energies, stresses, and electronic structures at the edge, we find that some properties have clear trends while others are sensitive to both element and lattice type. Given that edge properties are fundamental to metallene stability and interactions in lateral heterostructures, their detailed understanding will help guide the development of metallene synthesis and applications.