Abstract
Density functional theory is used to study the electronic states at the zigzag edges of graphene terraces, considering bare edges and H, F, Cl, NH2 terminations. In contrast to the H and F terminations, periodic structural reconstructions are observed for the Cl and NH2 terminations due to interaction between the terminating atoms/groups. It is shown that the Cl termination of the edges leads to p‐doping of the terraces, whereas NH2 termination results in n‐doping.
Large‐scale growth of multilayer graphene almost inevitably results in the formation of terraces and terrace edges. For this reason, the question about the electronic states at such terrace edges becomes eminent. The question is addressed by computer simulations based on density functional theory. The properties of terrace edges in multilayer graphene are determined including possible termination effects.