Messages

1

General Questions and Answers / Calculating hole densities (carrier concentration)

« on: June 14, 2017, 17:04 »

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

2

General Questions and Answers / Pbnm space group

« on: March 13, 2017, 17:05 »

Hi,

I am trying to model MoO3. It crystallizes in an orthorhombic crystal structure. It's space group is Pbnm but I cannot see it in the crystal builder.

Does this mean I will have to manually build the crystal structure?

Thanks

3

General Questions and Answers / Re: (100)(2x1) rconstructed Diamond Surface

« on: January 31, 2017, 17:54 »

Hi Petr,

Thank you for your fast reply.

I have tried what you have said but I am not getting the correct structure.

In the attachment you will see the model that I made. I have highlighted the two carbons I need to be bonded to one another in the image that would create the (2x1) reconstructed surface of (100)Diamond

4

General Questions and Answers / (100)(2x1) rconstructed Diamond Surface

« on: January 31, 2017, 17:26 »

I am trying to model the reconstructed (100)(2x1) diamond surface. When I use the surface cleave tool it gives me a (1x1) construction.

Is there a way to get the (2x1) reconstructed surface from the way that I set up the diamond lattice in builder, or is there a way just to create a bond between the required Carbon atoms at the surface from the (1x1) configuration?

Thanks