Realization of Dirac Cones in Few Bilayer Sb(111) Films by Surface Modification

We report the first-principle study on the recovery and linearization of Dirac cones in the electronic band structures of a few bilayer Sb(111) films (n-BL Sb) by surface modification. Due to the interaction between the surface states on the two surfaces of a free-standing film, the distorted Dirac cone in n-BL Sb(111) (n < 5) disappears. We demonstrate that the Dirac cone can be restored by functionalizing one surface with certain atoms including H, Ag, and Au, to reduce the inter-surface interaction. We further show that an ideal Dirac cone with linear dispersion of topological surface states near the zone center can be realized by functionalizing both surfaces of the film with oxygen, which enhances spin-orbital coupling. The realization of Dirac cone by surface functionalization shows promise for applications of topologic materials to spintronic devices and their operation in complicated conditions.