Cr doped topological insulator Bi2Se3 under external electric field: A first-principle study

In this paper, we investigated the magnetic topological insulator (MTI) Cr-doped Bi2Se3 film using first principles calculations based on the density functional theory (DFT). The band structure of Cr doped 3QL-Bi2Se3 film was calculated comparing with pure Bi2Se3 film. Our results demonstrate that the doping of Cr atom changes the degenerate surface state of pure Bi2Se3, inducing the ferromagnetism. Under the external electric field, the band gap of pure Bi2Se3 films is determined by the charge transfer and the effect of spin-orbital coupling (SOC). For the MTI, the electric field will redistribute the electrons and enhance the magnetism. Our results will further promote the development of the electronic and spintronic applications of topological insulator.