Size dependence of the Graphene Islands Moving on Cu (111) Surface during the CVD Growth

TL;DR

This study uses molecular dynamics simulations to investigate how the size of graphene islands affects their movement on Cu (111) surfaces during CVD growth, influencing coalescence and final graphene quality.

Contribution

It provides new atomistic insights into the size-dependent dynamics of graphene islands during CVD growth, which was less explored in prior research.

Findings

Different sizes exhibit distinct sinking, translation, and rotation behaviors.

Size influences the coalescence process and the quality of the resulting graphene.

Simulation results offer theoretical guidance for controlled graphene synthesis.

Abstract

The graphene islands, formed as different sizes, are crucial for the final quality of the formed graphene during the CVD growth either as the nucleation seeds or as the build blocks for larger graphene domains. Extensive efforts had been devoted to the size or the morphology control while fewer works were reported on the moving dynamics of these graphene islands as well as the associate influences to their coalescence during the CVD Growth of graphene. In this study, based on the self-developed C-Cu empirical potential, we performed systematic molecular dynamics simulations on the surface moving of three typical graphene islands CN (N = 24, 54 and 96) on the Cu (111) surface and discovered their different behaviors in sinking, lateral translation and rotation at the atomic scale owning to their different sizes, which were proved to bring forth significant impacts to their coalescences and the final quality of the as-formed larger domains of graphene. This study would deepen our atomistic insights into the mechanisms of the graphene CVD growth and provide significant theoretical guidelines to its controlled synthesis.