Band inversion and topological aspects in a TiNI monolayer

To achieve a device application of the quantum spin Hall (QSH) effect, increasing the critical temperature is crucial. A two-dimensional topological insulator (2D-TI) with a sizeable bulk band gap is one of the most promising strategies to reach this goal. Using first-principles calculations, we propose a new 2D-TI, titanium nitride iodide (TiNI) monolayer, which can be exfoliated from a bulk TiNI crystal, thanks to the weak interlayer interaction. We demonstrate that the TiNI monolayer has an inverted band structure accompanied by topologically nontrivial states characterized by a topological invariant of Z 2 = 1. The band gap (∼50 meV) opened due to spin–orbit coupling (SOC) is available for achieving the QSH effect at room temperature. The band inversion and topologically nontrivial states are robust under external strain, suggesting that the 2D TiNI monolayer lattice could be a versatile platform for hosting nontrivial topological states with potential applications in 2D spintronics and computer technology.