Quantum spin Hall insulating phase in two-dimensional MA2Z4 materials: SrTl2Te4 and BaTl2Te4

Abstract

With the recent synthesis of two-dimensional (2D) MoSi2N4, the 2D material family with the general formula MA2Z4 has become increasingly popular. However, their topological properties have yet to be explored. Using first-principles calculations, we examine the electronic and topological properties of monolayer MA2Z4 (M = Ca, Sr, or Ba; A = In or Tl; Z = S, Se, or Te) compounds. Our study reveals the quantum spin Hall phase in SrTl2Te4 and BaTl2Te4 with a nontrivial topological bandgap of 97 and 28 meV, respectively, under a hybrid functional approach with the inclusion of spin–orbit coupling. Remarkably, the Z2 topological invariant and the presence of gapless edge states further confirmed their nontrivial topological phase. In addition, we demonstrate the quantized spin Hall conductivity in SrTl2Te4, which stems from the non-zero Berry curvature. The topological phase transition is driven by SOC due to the band inversion between the Te-px+py and Tl-s orbitals around Γ. Interestingly, the nontrivial topological properties are robust against strain and preserved under an applied electric field. Finally, our research identifies that the emergent MA2Z4 monolayers have interesting topological properties and have great potential for experimental realization of future topological applications.