A computational investigation of topological insulator Bi2Se3 film

Topological insulators have a bulk band gap like an ordinary insulator and conducting states on their edge or surface which are formed by spin–orbit coupling and protected by time-reversal symmetry. We report theoretical analyses of the electronic properties of three-dimensional topological insulator Bi₂Se₃ film on different energies. We choose five different energies (–123, –75, 0, 180, 350 meV) around the Dirac cone (–113 meV). When energy is close to the Dirac cone, the properties of wave function match the topological insulator’s hallmark perfectly. When energy is far way from the Dirac cone, the hallmark of topological insulator is broken and the helical states disappear. The electronic properties of helical states are dug out from the calculation results. The spin-momentum locking of the helical states are confirmed. A 3-fold symmetry of the helical states in Brillouin zone is also revealed. The penetration depth of the helical states is two quintuple layers which can be identified from layer projection. The charge contribution on each quintuple layer depends on the energy, and has completely different behavior along K and M direction in Brillouin zone. From orbital projection, we can find that the maximum charge contribution of the helical states is p_z orbit and the charge contribution on p_yand p_x orbits have 2-fold symmetry.