Quantum spin Hall insulators and quantum valley Hall insulators of BiX/SbX (X=H, F, Cl and Br) monolayers with a record bulk band gap

Abstract

A large bulk band gap is critical for the application of quantum spin Hall (QSH) insulators or two-dimensional (2D) topological insulators (TIs) in spintronic devices operating at room temperature (RT). On the basis of first-principles calculations, we predicted a group of 2D TI BiX/SbX (X=H, F, Cl and Br) monolayers with extraordinarily large bulk gaps from 0.32 eV to a record value of 1.08 eV. These giant-gaps are entirely due to the result of the strong spin-orbit interaction related to the px and py orbitals of the Bi/Sb atoms around the two valleys K and K′ of the honeycomb lattice, which is significantly different from that consisting of the pz orbital as in graphene/silicene. The topological characteristic of BiX/SbX monolayers is confirmed by the calculated nontrivial Z2 index and an explicit construction of the low-energy effective Hamiltonian in these systems. We demonstrate that the honeycomb structures of BiX monolayers remain stable even at 600 K. Owing to these features, the giant-gap TIs BiX/SbX monolayers are an ideal platform to realize many exotic phenomena and fabricate new quantum devices operating at RT. Furthermore, biased BiX/SbX monolayers become a quantum valley Hall insulator, exhibiting valley-selective circular dichroism.