Prediction of the Dual Quantum Spin Hall Insulator in the NbIrTe₄ Monolayer

Abstract The dual quantum spin Hall insulator (QSHI) is a newly discovered topological state in the two-dimensional (2D) material TaIrTe 4 , which exhibits both a traditional Z 2 band gap at the charge neutrality point and a Van Hove singularity (VHS) that induces a correlated Z 2 band gap with weak doping. Inspired by the recent progress in theoretical understanding and experimental measurements, a promising dual QSHI is predicted in the counterpart material of the NbIrTe 4 monolayer by first-principles calculations. In addition to the well-known band inversion at the charge neutrality point, two new band inversions are found after a charge density wave (CDW) phase transition when the chemical potential is near the VHS: one direct and one indirect Z 2 band gap. The VHS-induced non-trivial band gap is approximately 10 meV, significantly larger than that of TaIrTe 4 . Furthermore, as the newly generated band gap is mainly dominated by the 4 d orbitals of Nb, the electronic correlation effects should be stronger for NbIrTe 4 than for TaIrTe 4 . Therefore, the dual QSHI state in the NbIrTe 4 monolayer is expected to provide a strong platform for investigating the interplay between topologies and correlation effects.