Identifying Topological Superconductivity in 2D Transition-Metal Dichalcogenides (2204.08082v2)

Abstract: We study the superconducting pairing instabilities and gap functions for prototypical two-dimensional (2D) transition-metal dichalcogenides (TMDCs) WS$_2$, MoTe$_2$, and MoS$_2$ in the 2H phase under both hole and electron doping at 10 K. Our first-principles quantum many-body Green's function approach allows us to treat the full $d$ and $p$ manifold of orbitals with strong spin-orbit coupling, yielding pairing predictions with material specific detail. The resulting gap functions exhibit a variety of mixed-parity superconducting states, including $s$, $p$, $d$, $f$, $d\pm id$, and $p\pm ip$ pairing modes. In particular, we predict 3% and 4% hole-doped WS$_2$ to be a chiral $p\pm ip$ topological superconductor. For 1% hole-doped MoS$_2$, we find a competition between three doubly degenerate chiral and non-chiral instabilities. Overall, the relative pairing strengths are found to follow the Fermi surface topology, due to nesting between the Fermi surface sheets. Finally, we discuss our predictions in relation to available experimental data and classify the topology of the predicted superconducting pairing symmetries.