Topological properties of bulk and bilayer 2M WS₂: a first-principles study

Recently discovered 2M phase of bulk WS₂was observed to exhibit superconductivity with a critical temperature of 8.8 K, the highest reported among superconducting transition metal dichalcogenides. Also predicted to support protected surface states, it could be a potential topological superconductor. In the present study, we perform a detailed first-principles analysis of bulk and bilayer 2M WS₂. We report a comprehensive investigation of the bulk phase, comparing structural and electronic properties obtained from different exchange correlation functionals to the experimentally reported values. By calculation of theZ₂invariant and surface states, we give support for its non-trivial band nature. Based on the insights gained from the analysis of the bulk phase, we predict bilayer 2M WS₂as a new two-dimensional topological material. We demonstrate its dynamical stability from first-principles phonon computations and present its electronic properties, highlighting the band inversions between the Wdand Spstates. By means ofZ₂invariant computations and a calculation of the edge states, we show that bilayer 2M WS₂exhibits protected, robust edge states. The broken inversion symmetry in this newly proposed bilayer also leads to the presence of Berry curvature dipole and resulting non-linear responses. We compute the Berry curvature distribution and the dipole as a function of Fermi energy. We propose that Berry curvature dipole signals, which are absent in the centrosymmetric bulk 2M WS₂, can be signatures of the bilayer. We hope our predictions lead to the experimental realization of this as-yet-undiscovered two-dimensional topological material.