- What it would be if I calculate the IV curve of a device with insufficient length of screening region?
Most likely, the calculation will not converge.
- Since for semiconductors, the length of the screening region could be relatively long (e.g. a doping of 1019 cm-3 corresponds to a depletion layer length of around 100 Å), thus, can ATK simulate a metal-semiconductor interface with the length of semiconductor part shorter than that?
No. Again, most likely, the calculation will not converge.
- For a realistic device constructed from metal-semiconductor interface, such as 1nm silver thin film on 2 nm silicon with the doping lever mentioned above (far less than the required screening region length of 100 Å) thin film, what its IV curve would be? How to simulate it?
As I mentioned, the screening region must be fully included in the calculation to ensure convergence, because the potential must be flat at the boundary with the electrodes, see Phys. Rev. B 93, 155302 (2016)
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.93.155302
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