Growth of graphene on 6H-SiC by molecular dynamics simulation

TL;DR

This study uses molecular dynamics simulations to explore the conditions for graphene growth on 6H-SiC substrates, identifying a threshold temperature for graphitic structure formation and evaluating potential models.

Contribution

It introduces a simulation approach to analyze graphene growth on SiC and compares empirical potentials for reliability in modeling the process.

Findings

Existence of a threshold annealing temperature for graphene formation

Validation of empirical potentials through structural property calculations

Identification of conditions favoring epitaxial graphene growth

Abstract

Classical molecular-dynamics simulations were carried out to study epitaxial growth of graphene on 6H-SiC(0001) substrate. It was found that there exists a threshold annealing temperature above which we observe formation of graphitic structure on the substrate. To check the sensitivity of the simulation results, we tested two empirical potentials and evaluated their reliability by the calculated characteristics of graphene, its carbon-carbon bond-length, pair correlation function, and binding energy.