Chemistry at the graphene-SiO2 interface

The structure and energetics and the chemistry of graphene on SiO2 surface are studied from first-principles. It is found that the energetic preference for the graphene layer to bind on specific sites on the O-terminated surface differs substantially from that on the Si-terminated surface. Regardless of the location of binding sites on a particular surface, electrons transfer from the graphene layer to the dielectric surface and its quantity is higher for the O-terminated surface. In addition, the electron transfer strongly depends on the type of surface termination but is independent of the binding site.