Prediction of topological nontrivial semimetals and pressure-induced Lifshitz transition in 1T′-MoS2 layered bulk polytypes

Recently, bulk MoS2 crystals stacked by 1T '-MoS2 monolayers have been synthesized successfully, but little is known about their stacking sequences and topological properties. Based on first-principles calculations and symmetry-based indicator theory, we discovered that three predicted bulk structures of MoS2 (named 2M-, 1T '- and beta-MoS2) stacked by 1T ' monolayers are topological insulators and nodal line semimetals with and without spin-orbit coupling. Their stacking stability, electronic structure and the topology origin were systematically investigated. Further research proves that in the absence of SOC the open- and closed-type nodal lines can coexist in the momentum space of 2M-MoS2, which also possesses drumhead-like surface state. Moreover, we predicted a pressure-induced Lifshitz transition at about 1.3 GPa in 2M-MoS2. Our findings greatly enrich the topological phases of MoS2 and probably bring MoS2 to the rapidly growing family of layered topological semimetals.