Figure 5: Contributions of various orbitals to the valence and conduction bands in MoS₂ films along high-symmetry lines in the Brillouin zone.

(a–c) Monolayer film. (d–f) Upper layer of the three-layer film. (g–i) Middle layer of the three-layer film. The upper row gives contribution of S-p_z orbital at three positions: the surface S-atom of one-layer film (a), the surface S-atom of three-layer film (d), and an interface S-atom of the three-layer film (g). The middle row shows the corresponding contributions of Mo-d_z² orbitals, and the last row of Mo-d_x2−y2 orbitals.