Figure 4: Calculated evolution of the electronic structure of mono- to few-layer MoS2.
From: Inter-Layer Coupling Induced Valence Band Edge Shift in Mono- to Few-Layer MoS2
(a) Arrangement of layers in three-layer MoS2 film. The surface S-layer (S1) and the interfacial S-layers (S2 and S3) are marked. (b) and (c) Band dispersions giving weights of pz-orbitals of the surface and interfacial S atoms, respectively. (d) Theoretical dI/dV spectra for different layer thicknesses. (e–g) Band structures for one-, two and three-layer films, respectively. (h) Orbital-projected LDOSs from the two topmost layers of a 2 ML slab. Contributions from d-orbitals of Mo (red line), p-orbitals of S (blue line), and the sum of these two contributions (black line) are shown.
