We choose to study T-MoS 2, T-WS 2, H-VS 2, and T-VS 2 because of their small lattice mismatch (<2%) with H-MoS 2, which makes the computations efficient. 1B shows the Φ value (calculated by using Eq. The suppression of MIGS in the semiconductor can therefore lead to a weak FLP. This need is avoided in our case, which also simplifies device fabrication.

However, in these cases, a proper separation material has to be chosen first. It is interesting to notice that the interaction can also be weakened by inserting a thin layer between the metal and the semiconductor to break their direct chemical bond ( 23– 25). Indeed, our calculations show that the distance between the 2D metal and the 2D semiconductor falls within 3 to 4 Å (depending on the computational methods and materials), a typical distance for vdW interactions. We attribute this phenomenon to the unique interaction between the metal and the semiconductor at the vdW MSJ, which is substantially weaker than the chemical bonding in other junctions ( 9, 12). This feature is in contrast to 3D metal–2D semiconductor junctions, where MIGS are significant ( 9– 12). Therefore, the MIGS in the semiconductor of the junction are negligible, which is further evidenced by projecting density of states (DOS) onto the semiconductor ( Fig. 1A) and find that these states come from the metal rather than the semiconductor.

We then plot the distribution of the states between the VBM and the CBM in the junction ( Fig.

The origin of each electronic state can be determined from its charge density distribution, based on which we identify the VBM and the CBM of the semiconductor in the junction (as marked by the blue and red dots, respectively, in Fig. Figure 1A shows a typical band structure of a 2D MSJ by using T-MoS 2– H-MoS 2 as an example ( T-MoS 2 is a metal and H-MoS 2 is a semiconductor see computational details in the Supplementary Materials).

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