Prediction of dual quantum spin Hall insulator in NbIrTe₄ monolayer

Dual quantum spin Hall insulator (QSHI) is a newly discovered topological state in the 2D material TaIrTe₄, exhibiting both a traditional Z₂ band gap at charge neutrality point and a van Hove singularity (VHS) induced correlated Z₂ band gap with weak doping. Inspired by the recent progress in theoretical understanding and experimental measurements, we predicted a promising dual QSHI in the counterpart material of the NbIrTe4 monolayer by first-principles calculations. In addition to the well-known band inversion at the charge neutrality point, two new band inversions were found after CDW phase transition when the chemical potential is near the VHS, one direct and one indirect Z₂ band gap. The VHS-induced non-trivial band gap is around 10 meV, much larger than that from TaIrTe₄. Furthermore, since the new generated band gap is mainly dominated by the $4d$ orbitals of Nb, electronic correlation effects should be relatively stronger in NbIrTe₄ as compared to TaIrTe₄. Therefore, the dual QSHI state in the NbIrTe₄ monolayer is expected to be a good platform for investigating the interplay between topology and correlation effects.