QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: berna on May 26, 2017, 03:20

Title: 2D Structures and Electrodes
Post by: berna on May 26, 2017, 03:20

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

Title: Re: 2D Structures and Electrodes
Post by: berna on May 26, 2017, 11:51

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?

Title: Re: 2D Structures and Electrodes
Post by: Petr Khomyakov on May 26, 2017, 13:44

Quote from: berna on May 26, 2017, 11:51

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.