| Abstract Scope |
Transition metal substrates are used for the synthesis of large-area, high-quality monolayer graphene due to their catalytic properties. The surface structure, defects, chemical interactions, and thermal and mechanical properties of the substrate influence the nucleation, growth, and quality of the graphene deposited via chemical vapor deposition. We apply molecular dynamics simulations to investigate how defects on Ni substrate surface impact the quality of the deposited graphene. Specifically, we will study the nucleation and growth mechanism of graphene during chemical vapor deposition by simulating carbon atom self-assembly on Ni substrate, using a well-designed empirical reactive bond order potential. Our investigation will focus on how various defects, such as vacancies, dislocations, and grain boundaries, and along with processing condition (concentration and temperature) affect the diffusion of carbon atoms on the substrate, nucleation of graphene islands, dynamics of structural evolution during the growth, and configurational changes during the defect healing process. |