"Theoretical prediction of topological insulators in thallium-based III-V-VI2 ternary chalcogenides"

Binghai Yan: Chao-Xing Liu, Hai-Jun Zhang, Chi-Yung Yam, Xiao-Liang Qi, Thomas Frauenheim and Shou-Cheng Zhang; EPL , 06/01/10.

Additional Authors: Chao-Xing Liu, Hai-Jun Zhang, Chi-Yung Yam, Xiao-Liang Qi, Thomas Frauenheim and Shou-Cheng Zhang

Abstract:

We predict a new class of three-dimensional topological insulators in thallium-based III-V-VI2 ternary chalcogenides, including TlBiQ2 and TlSbQ2 (Q=Te, Se and S). These topological insulators have robust and simple surface states consisting of a single Dirac cone at the Γ point. The mechanism for topological insulating behavior is elucidated using both first-principle calculations and effective field theory models. Remarkably, one topological insulator in this class, TlBiTe2, is also a superconductor when doped with p-type carriers. We discuss the possibility that this material could be a topological superconductor. Another material, TlSbS2, is on the border between topological insulator and trivial insulator phases, in which a topological phase transition can be driven by pressure.