Atomically Thin Metallenes at the Edge

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.

7 pages, 6 figures

References in corpus (18)

• The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
• QuantumATK: An integrated platform of electronic and atomic-scale modelling tools
• Self-passivating edge reconstructions of graphene
• Evidence for Graphene Edges Beyond Zigzag and Armchair
• Quantum Manifestations of Graphene Edge Stress and Edge Instability: A First-Principles Study
• Atlas for the properties of elemental 2D metals
• Plenty of motion at the bottom: Atomically thin liquid gold membrane
• Stability limits of elemental 2D metals in graphene pores
• Density functional theory calculation of edge stresses in monolayer MoS${}_2$
• Efficient approach for simulating distorted materials
• Structural, chemical and dynamical trends in graphene grain boundaries
• Growth of two-dimensional Au patches in graphene pores: a density-functional study
• Revised Periodic Boundary Conditions: Fundamentals, Electrostatics, and the Tight-Binding Approximation
• Green${}^{\prime }$s function approach to edge states in transition metal dichalcogenides
• Beyond ideal two-dimensional metals: Edges, vacancies, and polarizabilities
• Gentle tension stabilizes atomically thin metallenes
• Optimizing density-functional simulations for two-dimensional metals
• Limits of Lateral Expansion in Two-Dimensional Materials with Line Defects

Cited by in corpus (2)

• The Bulk Penetration of Edge Properties in Two-Dimensional Materials
• Lateral Graphene-Metallene Interfaces at the Nanoscale