Fig. 2: px-py honeycomb model for twisted bilayer MoS2.
a Illustration of the model: in a honeycomb lattice composed of sublattices A and B, there are two orthogonal orbitals (px and py) at each of the two sublattice sites. The solid and the dashed lines denote the py and the px orbitals, respectively, and the red and the blue color denotes the positive and the negative side of the orbital, respectively. b Fitting the dispersion of the px-py model to the second set of valence bands of tbMoS2 calculated with DFT for tbMoS2 at 2.65°. The left panel shows the corresponding density of states displaying the signature four-peak structure. c Charge density, real and imaginary parts of the wave function calculated with DFT for the states in the two quasi-flat bands 1 and 4 shown in (b). The isosurface of the charge density is colored yellow. The positive and the negative parts of the isosurfaces of the wave function are colored in pink and purple, respectively. The solutions of the corresponding states from the px–py model are indicated with the blue and red ovals and agree with the DFT results.
