Spanning the “Parameter Space” of Chemical Vapor Deposition Graphene Growth with Quantum Chemical Simulations

Graphene is a 2-dimensional allotrope of carbon with remarkable physicochemical properties. Currently, the most promising route for commercial synthesis of graphene for technological application is chemical vapor deposition (CVD). The optimization of this chemical process will potentially enable control over crucial properties, such as graphene quality and domain size. Such optimization requires a detailed atomistic understanding of how graphene nucleation and growth take place during CVD. This mechanism depends on a multitude of synthetic parameters: temperature, CVD pressure, catalyst type, facet and phase, feedstock type, and the presence of chemical etchants, to name only a few. In this feature article, we highlight recent quantum chemical simulations of chemical vapor deposition (CVD) graphene nucleation and growth. These simulations aim to systematically span this complex CVD “parameter space” toward providing the necessary understanding of graphene nucleation, to assist the optimization of CVD graphene growth.