2D Structures and Electrodes

[berna]

Hi,
Which type of electrodes should I use for non-periodic 2D structures or nanosheets?
Thank you for any answers.

[berna]

http://docs.quantumwise.com/tutorials/gf_surface/gf_surface.html
A sentence from this page is
"In contrast, the Green’s function surface model consists of a single surface region attached to an electrode (a fully periodic bulk)."
I understood I need fully periodic electrodes for device transport calculatin. But non device configuration doesn't give good configurations for non-periodic structures. Then should I use 2D periodic electrodes with creating interfaces to non-periodic structure or like attaching molecules, attach bulk electrodes to the structure?

[Petr Khomyakov]

Then should I use 2D periodic electrodes with creating interfaces to non-periodic structure or like attaching molecules, attach bulk electrodes to the structure?

You can do it both ways. The choice between the two electrode models really depends on what the actual physical system of your study looks like in a real or Gedanken (thought) experiment. In fact, you may even combine the two models by coupling the "molecule" to the 2D structure that is attached to the bulk (e.g., metal) electrodes in some way.