Confinement Effect Driven Quantum Spin Hall Effect in Monolayer AuTe2Cl

Abstract

Based on first-principles calculations, we predict that the monolayer AuTe2Cl is a quantum spin Hall (QSH) insulator with a topological band gap about 10 meV. The three-dimensional (3D) AuTe2Cl is a topological semimetal that can be viewed as the monolayer stacking along b axis. By studying the energy level distribution of p orbitals of Te atoms for the bulk and the monolayer, we find that the confinement effect driven p_y^- and p_z^+ band inversion is responsible for the topological nontrivial nature of monolayer. Since 3D bulk AuTe2Cl has already been experimentally synthesized, we expect that monolayer AuTe2Cl can be exfoliated from a bulk sample and the predicted QSH effect can be observed.