Kinetic Monte Carlo simulations inspired by epitaxial graphene growth

TL;DR

This paper uses kinetic Monte Carlo simulations to explore epitaxial graphene growth, revealing that cluster attachment mechanisms influence island growth dynamics and nucleation behavior, aligning with experimental observations.

Contribution

The study introduces a model of atom cluster attachment in epitaxial growth, highlighting the role of tetramer dynamics in island formation and growth.

Findings

Island growth velocity varies with the fourth power of supersaturation.

Energy barriers for tetramer breakup and attachment influence nucleation.

Adatom density at nucleation increases with temperature under certain conditions.

Abstract

Graphene, a flat monolayer of carbon atoms packed tightly into a two dimensional hexagonal lattice, has unusual electronic properties which have many promising nanoelectronic applications. Recent Low Energy Electron Microscopy (LEEM) experiments show that the step edge velocity of epitaxially grown 2D graphene islands on Ru(0001) varies with the fifth power of the supersaturation of carbon adatoms. This suggests that graphene islands grow by the addition of clusters of five atoms rather than by the usual mechanism of single adatom attachment. We have carried out Kinetic Monte Carlo (KMC) simulations in order to further investigate the general scenario of epitaxial growth by the attachment of mobile clusters of atoms. We did not seek to directly replicate the Gr/Ru(0001) system but instead considered a model involving mobile tetramers of atoms on a square lattice. Our results show that the energy barrier for tetramer break up and the number of tetramers that must collide in order to nucleate an immobile island are the important parameters for determining whether, as in the Gr/Ru(0001) system, the adatom density at the onset of island nucleation is an increasing function of temperature. A relatively large energy barrier for adatom attachment to islands is required in order for our model to produce an equilibrium adatom density that is a large fraction of the nucleation density. A large energy barrier for tetramer attachment to islands is also needed for the island density to dramatically decrease with increasing temperature. We show that islands grow with a velocity that varies with the fourth power of the supersaturation of adatoms when tetramer attachment is the dominant process for island growth.