Calculating hole densities (carrier concentration)

[j.mcghee]

Hi. I am modeling the interface of Hydrogenated Diamond (100)-2x1reconstructed surface and Molybdenum Trioxide. Experimentally what happens is that due to the hydrogen terminating the diamond it allows the transfer of electrons from just below the diamond surface to the Molybdenum Trioxide (surface transfer doping STD) creating a quasi-2D hole gas in the diamond.

I would like to know if there is a way of using VNL to make the interface and calculate the hole density in the diamond induced by the STD?

Thanks

[Petr Khomyakov]

You may have a look at the following tutorial on how to build interfaces between dissimilar materials, see http://docs.quantumwise.com/tutorials/ag_au_interface/ag_au_interface.html.

[berna]

Hi, from the page  at the link, I did not understand how we find hole density?

[Petr Khomyakov]

The link given in the reply was related to the question on how "to make the interface".

For the hole density, I would first calculate Electron density for the three systems: the Diamond (100) - Molybdenum Trioxide, the Diamond (100) surface,  and  Molybdenum Trioxide, and then computing the difference as described, e.g.,  in  Phys. Rev. B 79, 195425 (2009). The charge transfer can then be computed from the difference, see again the above mentioned paper.