A first principles study on the CVD graphene growth on copper surfaces: A carbon atom incorporation to graphene edges

- We study the processes of a carbon atom incorporation to graphene edges in Cu-CVD.
- We have performed first principles MD simulations at the CVD temperature of 1000 °C.
- Copper surface forms step like structures to terminate graphene edge dangling bonds.
- This structure hinders the CC bonding at the edges, with energy barriers of ~ 1 eV.

Carbon atom reactions in the chemical vapor deposition (CVD) processes for graphene production on copper surfaces have been studied by first principles molecular dynamics (MD) simulations at a typical CVD growth temperature. This study focuses on the processes of a carbon atom incorporation to graphene edges. The energy barriers of these carbon atom incorporation reactions have been calculated as ~ 1 eV, which are comparable or slightly larger than the barriers of carbon atom dimerization. We have also found that the surface copper atoms form step like structures to terminate the carbon dangling bonds at graphene edges, which are markedly different from the graphene-copper interactions observed in static calculations.

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