Quantum spin Hall effect in two-dimensional transition-metal chalcogenides (2109.01209v3)

Abstract: Based on first-principles calculations, we have found a family of 2D transition-metal (TM) chalcogenides MX5 (M = Zr, Hf and X = S, Se and Te) can host quantum spin Hall (QSH) effect. The molecular dynamics simulation indicate that they are all thermal-dynamically stable at room temperature, the largest band gap is 0.19 eV. We have investigated MX5's electronic properties and found their properties are very similar. The single-layer ZrX5 are all gapless semimetals without consideration of spin-orbit coupling (SOC). The consideration of SOC will result in insulating phases with band gaps of 0.05 eV (direct), 0.18 eV (direct) and 0.13 eV (indirect) for ZrS5, ZrSe5 to ZrTe5, respectively. The evolution of Wannier charge centers and edge states confirm they are all QSH insulators. The mechanisms for QSH effect in ZrX5 originate from the special nonsymmorphic space group features. In addition, the QSH state of ZrS5 survives at a large range of strain as long as the interchain coupling is not strong enough to reverse the band ordering. The single-layer ZrS5 will occur a topological insulator (TI)-to-semimetal (metal) or metal-to-semimetal transition under certain strain. Monolayer MX5 expand the TI materials based on TM chalcogenides and may open up a new way to fabricate novel low power spintronic devices at room temperature.