How to set up bilayer graphene model?

[benhuzhou]

Hello, everyone!
    I want to set up bialyer graphene model, how to set up the model? my electrodes and the central region are the same materials (bilayer graphen)?
    Thank you very much!

[Anders Blom]

You can use graphite for this, by just changing the c lattice constant while keeping the layer separation fixed. Are you considering ribbons or infinite graphene? Or rather, where do you take the graphene model from, from the Crystal Cupboard or the graphene tutorial scripts?

[benhuzhou]

To Anders Blom:
    Thank you very much for your answer, I will try according to your said. I consider ribbons, and I have download a script from graphen tutorial. The scipt is very convenient to set up the graphene ribbons models, and it is just need to modify the parameters of the width and repetitions. Do you investigate the graphene by using ATK?

[Anders Blom]

Yes, we sure do use ATK for the simulations

I guess some care has to be taken when setting up a bilayer structure, when it comes to the edge termination. It's probably a good idea to see how others have tackled this (e.g. APL 92, 223106 (2008)).