Surface reconstruction and band bending in hydrogen-adsorbed Bi2Se3 topological insulator

Abstract

We have investigated the effects of hydrogen adsorption on the Bi2Se3 topological insulator by using the density functional theory calculations. We found that hydrogen adsorption on the surface leads to surface reconstruction to reduce the band bending effect. Contrasting to a previous report that hydrogen adsorption transforms the single Dirac cone at the Brillouin zone center into three Dirac cones at the zone boundary, the Dirac cones at the zone center corresponding to the topological surface states were confirmed to be robust against the hydrogen adsorption and surface reconstruction. Hydrogen adsorption induces a Rashba-like spin-splitting of the topological surface state, and can introduce Rashba-like quantum well states within the bulk gap, which can be attributed to a semiconductor-like band bending at an interface.