Modeling of graphene growth on Cu(111) in CVD

Due to the importance of the underlying processes guiding the graphene growth, specially in CVD as one of the most promising growth methods (see P3), we started developing a multi-scale method as a combination of DFT and Kinetic Monte Carlo methods. The main aim of the project is providing a better understanding of the mechanism and its dependence on the synthetic parameters like temperature, and CVD pressure. As the second part of the project we have implemented a KMC model dealing with a library of elementary reactions rates calculated at the first part, DFT level. To do this, the Cu(111) surface is projected on a honeycomb lattice where KMC model could study a variety of cases for different synthetic parameters. Based on KMC simulations, graphene growth pathways, growth rate, involved species concentration, and the role individual reactions play can be investigated.