Fig. 3: DFT band structures of TMDC/metal junctions with common point defects. | npj 2D Materials and Applications

Fig. 3: DFT band structures of TMDC/metal junctions with common point defects.

From: Origin of contact polarity at metal-2D transition metal dichalcogenide interfaces

Fig. 3

a MoS2-vacS/Au and (b) WSe2-OSe/Au. Projections onto Mo/S and W/Se orbitals are shown as red and blue circles, respectively. The size of the circles is proportional to the weight of the orbital projection. The band structure in (b) includes the effect of spin orbit coupling (SOC). The DFT valence band offsets (VBO) and conduction band offsets (CBO) are indicated. The quasiparticle (QP) VBO and CBO, obtained from separate GW calculations, are also indicated. Energies are referenced to the Fermi level, EF. Atomic structures are shown as insets: Au (gold); Mo (purple); S (yellow); W (grey); Se (green); O (red).

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