A kinetic Monte Carlo model for the growth and etching of graphene during chemical vapor deposition

Abstract

Controlled growth and etching have been employed experimentally to achieve diverse graphene patterns via chemical vapor deposition (CVD). However, a theoretical framework that is able to accurately predict the controlled growth and etching kinetics based on their underlying mechanisms is not yet available. In this work, we formulate a kinetic Monte Carlo model to predict the pattern evolution, edge structures and growth rate of graphene during CVD. In the model, the energetic parameters are obtained from previous first-principles calculations and experimental results. We show that diverse patterns fabricated in experiments, such as dodecagon with a hexagonal hole, double hexagonal rings, honeycomb-like networks and nanoribbons, can all be reproduced by the model. Beyond this, we also demonstrate that the model is able to predict the attainment of any artificially designed patterns. Therefore, the proposed model is not only able to capture the competitive growth and etching kinetics, but also provide a useful tool for the design and synthesis of diverse graphene patterns.