Fig. 8: Results of DFT-based initial screening.
From: Fundamentals of low-resistive 2D-semiconductor metal contacts: an ab-initio NEGF study
The EB, the vdW gap, nSBH, and pSBH are shown for a WS2-metal TC interface for several metal and surface orientation combinations. The red dot corresponds to a WS2 bilayer and acts as a reference. For YBi and LaBi, the (111) plane has two possible terminations: a layer of only Y/La atoms or a layer of Bi atoms, which are both simulated and presented separately.
