Effect of atomic impurities on the helical surface states of the topological insulator Bi2Te3

The effect of atomic impurities including N, O, Na, Ti and Co on the surface states of the topological insulator (TI) Bi2Te3 is studied using pseudopotential first principles methods. The robustness of the TI surface states is particularly investigated against magnetic and non-magnetic atomic adsorption by calculating the electronic band structure, charge transfer, and magnetic moments. Interestingly, it is found that a non-magnetic nitrogen atom has produced a residual magnetic moment and opens a gap in the surface states whereas Na and O atoms preserve the Dirac-like dispersion. The charge transfer from the adatoms produces an electric dipole field that causes Rashba splitting in the surface bands. For atomic impurities with 3d orbitals (Ti and Co), the TI surface states are destroyed and two spin-resolved resonance peaks are developed near the Fermi level in the DOS.