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Converting a Monolayered NbSe2 into an Ising Superconductor with Nontrivial Band Topology via Physical or Chemical Pressuring.

Two-dimensional transition metal dichalcogenides possessing superconductivity and strong spin-orbit coupling exhibit high in-plane upper critical fields due to Ising pairing. Yet to date, whether such systems can become topological Ising superconductors remains to be materialized. Here we show that monolayered NbSe2 can be converted into Ising superconductors with nontrivial band topology via physical or chemical pressuring. Using first-principles calculations, we first demonstrate that a hydrostatic pressure higher than 2.5 GPa can induce a p-d band inversion, rendering nontrivial band topology to NbSe2. We then illustrate that Te-doping can function as chemical pressuring in inducing nontrivial topology in NbSe2-xTex with x ≥ 0.8, due to a larger atomic radius and stronger spin-orbit coupling of Te. We also evaluate the upper critical fields within both approaches, confirming the enhanced Ising superconductivity nature, as experimentally observed. Our findings may prove to be instrumental in material realization of topological Ising superconductivity in two-dimensional systems.