Tunable topological surface and realization of insulating massive Dirac fermion state in Bi ₂ Te ₂ Se with co-substitution

The ternary topological insulator Bi2Te2Se is exceptional as it has a larger bulk resistivity than previously studied topological insulators. Here we explored the possibility of modifying the topological surface states and achieving the insulating massive Dirac fermion state in Bi2Te2Se on the basis of density functional calculations. Substitution of O for the outmost-layer Te leads to tunable surface states with an ideal Dirac cone. The co-substitution of Cr and O, as well as that of Mn and F, for the surface Bi and Te places the Dirac point inside the bulk band gap and opens a band gap at the Dirac point, hence creating the insulating massive Dirac fermion state. The co-substitution of magnetic and non-magnetic elements is a promising way of tuning the properties of topological insulators.