Ag and Au Atoms Intercalated in Bilayer Heterostructures of Transition Metal Dichalcogenides and Graphene

TL;DR

This study uses density functional theory to explore how gold and silver atoms diffuse and cluster on and between layered heterostructures of transition metal dichalcogenides and graphene, revealing tunable diffusion properties.

Contribution

It provides new insights into how the diffusion barriers and clustering tendencies of Au and Ag can be controlled by different heterostructure configurations.

Findings

Diffusion barriers vary with nanoparticle and layer type.

Cluster formation can be tuned by heterostructure design.

Diffusion characteristics are controllable in van der Waals heterostructures.

Abstract

The diffusive motion of metal nanoparticles Au and Ag on monolayer and between bilayer heterostructures of transition metal dichalcogenides and graphene are investigated in the framework of density functional theory. We found that the minimum energy barriers for diffusion and the possibility of cluster formation depend strongly on both the type of nanoparticle and the type of monolayers and bilayers. Moreover, the tendency to form clusters of Ag and Au can be tuned by creating various bilayers. Tunability of the diffusion characteristics of adatoms in van der Waals heterostructures holds promise for controllable growth of nanostructures.