Switching the Moiré Lattice Models in the Twisted Bilayer WSe 2 by Strain or Pressure.

Moiré superlattices of twisted van der Waals heterostructures provide a promising and tunable platform for simulating correlated two-dimensional physical models. In twisted bilayer transition-metal dichalcogenides with twist angles close to 0°, the Γ and K valley moiré bands are described by the honeycomb and the triangular effective lattice models, respectively, with distinct physics. Using large-scale first-principles calculations, we show that in-plane biaxial strain and out-of-plane pressure provide effective knobs for switching the moiré lattice models that emerged at the band edges in twisted bilayer WSe 2 by shifting the energy positions of the Γ and K valley minibands. The shifting mechanism originates from the differences in the orbital characters of the Γ and K valley states and their responses to strain and pressure. The critical strain and pressure for switching the Γ/ K valleys are 2.11% and 2.175 GPa, respectively.