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Dear All

Is there any way we can generate schottky barrier height in metal/semiconductor junction using Abinit Simulations?

Hello,

this is probably in the wrong forum but anyhow:

The simplest and first approach would be to calculate a slab of the metal and another of the semiconductor, and calculate the average electrostatic potential going into the vacuum using macroave (there is a tutorial). This gives you a work function for both, which is usually quite accurate in DFT.

A second step would be to do a full calculation of the junction, and run macroave to see the change in charge and potential across the junction.

Note that the DFT bands will not be perfect, neither for the gap nor for the band offset. In that case you need GW. First correction would be to do GW on the bulk of your semiconductor and see how much the bands shift in absolute terms. Then you could do GW on the whole thing to see if the electron spillout has an effect on the GW corrections as well. Note that your model will probably be much too thin and small to be realistic, so the bulk GW correction may be better than what you get for the full junction.

Hi mverstra. Thankyou for your reply.

I cannot find a tutorial on macroave. Can you point me in right direction on where to find it.?

Have a look at the tests directory, version 4 tests 41-45 in files
~abinit/tests/v4/Input/t41.in
etc...
and the manual in
~abinit/doc/macroave/

I thought there was a tutorial but can't find it right now.