Robust surface state of intrinsic topological insulator Bi2Te2Se thin films: a first-principles study

Bi(2)Te(2)Se, a ternary tetradymite compound, has recently been identified to be a three-dimensional topological insulator. In this paper, we theoretically study the electronic structures of bulk and thin films of Bi(2)Te(2)Se employing spin-orbit coupling (SOC) self-consistently with density-functional theory. It is found that SOC plays an important role in determining the electronic properties of Bi(2)Te(2)Se. A finite bandgap opens up in the surface states of Bi(2)Te(2)Se thin films due to the hybridization of the top and bottom surface states of films. The intrinsic Bi(2)Te(2)Se thin films of three or more quintuple layers exhibit a robust topological nature of electronic structure with the Fermi energy intersecting the Dirac cone of the surface states only once between time-reversal-invariant momenta. These characteristics of Bi(2)Te(2)Se are similar to the topological behavior of Bi(2)Te(3), promising a variety of potential applications in nanoelectronics and spintronics.