The radius value

[fatimazahra]

Hi
I want to calculate the raduis value for an exciton in 2D material, I have already seen in material nanoribbons and nanotubes that we must plot one-dimensional electron probability distribution by gnuplot, do we do same for material 2d ?

[Daniele Varsano]

Dear Fatima,
you can plot either a 1D choosing a preferred direction, either a 2D exciton function to be visualized with the xcrysden sofware.

Code: Select all

Format= "x"                  # Output format [(c)ube/(g)nuplot/(x)crysden]
Direction= "12"             # [rlu] [1/2/3] for 1d or [12/13/23] for 2d [123] for 3D -> this is ofr xy plane

Best,
Daniele

[fatimazahra]

Hi
Dr.Daniele thank you very much for your replay,
my question was about radius value of the exciton. In your article (Phys. Rev. B 84, 041401(R) (2011)) in FIG. 3 you plot the Electron distribution along the axis Z. but in the case of graphene, if we want to plot (by gnuplot) the destribution along the axis to determine the value of the radius of the exciton, which axis should we choose?

[Daniele Varsano]

Dear Fatima,
there is not a rule for that. For a 2D system, I would have a look at the distribution on the plane and from there, depending on the orientation of your system, you can recognize an axis to plot. If you put the hole in a symmetric point two axis of the plane are equivalent.
Best,
Daniele