An isolated Dirac cone on the surface of ternary tetradymite-like topological insulators

TL;DR

This paper predicts that certain ternary tetradymite-like compounds are strong topological insulators with isolated Dirac cones on their surfaces, expanding the class of materials suitable for topological transport applications.

Contribution

It identifies new ternary compounds as topological insulators with isolated Dirac cones, based on first-principles calculations, extending known material classes.

Findings

Five compounds are predicted to be strong topological insulators.

Bi2Se2S, Sb2Te2Se, and Sb2Te2S have isolated Dirac cones.

These materials are promising for topological transport experiments.

Abstract

We have extended the search for topological insulators to the ternary tetradymite-like compounds M2X2Y (M = Bi or Sb; X and Y = S, Se or Te), which are variations of the well-known binary compounds Bi2Se3 and Bi2Te3. Our first-principles computations suggest that five existing compounds are strong topological insulators with a single Dirac cone on the surface. In particular, stoichiometric Bi2Se2S, Sb2Te2Se and Sb2Te2S are predicted to have an isolated Dirac cone on their naturally cleaved surface. This finding paves the way for the realization of the topological transport regime.