Strain-Tuned Topological Insulator and Rashba-Induced Anisotropic Momentum-Locked Dirac Cones in Two-Dimensional SeTe Monolayers.

Rashba spin-orbit coupling (SOC) in topological insulators (TIs) is a very interesting phenomenon and has received extensive attention in two-dimensional (2D) materials. However, the coexistence of Rashba SOC and band topology, especially for materials with a square lattice, is still lacking. Here, by using first-principles calculations, we propose for the first time a SeTe monolayer as a 2D candidate with these novel properties.

Quantum spin Hall insulator BiXH (XH = OH, SH) monolayers with a large bulk band gap.

A large bulk band gap is critical for the application of two-dimensional topological insulators (TIs) in spintronic devices operating at room temperature. On the basis of first-principles calculations, we predict BiXH (X = OH, SH) monolayers as TIs with an extraordinarily large bulk gap of 820 meV for BiOH and 850 meV for BiSH, and propose a tight-binding model considering spin-orbit coupling to describe the electronic properties of BiXH. These large gaps are entirely due to the strong spin-orbit interaction related to the pxy orbitals of the Bi atoms of the honeycomb lattice.