Figure 4. First-principles calculations for the electronic structures of the composite system formed by two dissimilar SL-TMD layers.

(a,b), Energy band structure of the MoS₂/WSe₂ bilayer calculated using a supercell containing rotated and unit cells of MoS₂ and WSe₂, respectively, to minimize the strain in individual layers due to lattice mismatch. The labelling of the symmetry points is referenced to the Brillouin zone of the supercell. Note that the original K point in the MoS₂ SL remains at K_s, while the original K point in the WSe₂ SL is folded to Γ_s. The projected bands onto Mo and W atoms are shown in a,b, respectively, with the amount of Mo (W) projection represented by the size of blue (red) circles. (c) One-dimensional charge density (integrated over the horizontal direction) illustrating that the states at the band edges belong to a distinct layer.