Figure 4. Band structures of coherent and random stacking MoS₂/WS₂ bilayers and partial charge density plot of MoS₂/WS₂ bilayers.

Band structures of (a) coherent and (b) random stacks. Here we consider random stacking with a rotation by 21.79° between two MLs. The upper figures represent the overlap view of the primitive cell Brillouin zones for each stacking type. Dashed lines on the Brillouin zone indicate the k path, which the band structures are calculated along. The coherent and random stacking bilayers show the direct- and indirect-bandgap features, respectively. Each contribution from MoS₂ ML and WS₂ ML is denoted by the size of the blue crosses and red circles, respectively. (c) The band structure of coherent stacking with large distance (d≫1 nm) between two layers. (d–f) The partial charge density plot of the structure used in a–c at the Γ point in the VB.