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, Shou Cheng Zhang

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130 Scopus citations


We predict a new class of three-dimensional topological insulators in thallium-based III-V-VI2 ternary chalcogenides, including TlBiQ 2 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.

Original languageEnglish (US)
Article number37002
Issue number3
StatePublished - 2010

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)


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