Fig. 1: Band structures of pristine TMDC/metal junctions.
From: Origin of contact polarity at metal-2D transition metal dichalcogenide interfaces
a MoS2/Au and (b) MoS2/Ag, with projection onto Mo/S orbitals plotted as coloured circles. The size of the circles is proportional to the weight of the orbital projection. 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); Ag (silver); Mo (purple); S (yellow).
