Theoretical calculation boosting the chemical vapor deposition growth of graphene film

Chemical vapor deposition (CVD) is a promising method for the mass production of high-quality graphene films, and great progress has been made over last decade. Currently, CVD growth being pushed to achieve further advancements, such as super-clean, ultra-flat, defect-free materials, well controlling layer, stacking order, doping level during large-scale preparation. The by relies on an in-depth knowledge mechanisms, in which theoretical calculations play crucial role providing valuable insights into energy-, time-, scale-dependent processes occurring high-temperature growth. Here, we focus discuss recent challenges that need be overcome controllable films transition-metal substrates. Furthermore, present some state-of-the-art graphene-related structures with novel properties, are expected enable new applications graphene-based materials.