Electronic States at the Zigzag Edges of Graphene Terraces

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.