QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: rupesh_shukla on December 22, 2016, 14:52

Title: bilayer graphene
Post by: rupesh_shukla on December 22, 2016, 14:52

can anyone please tell ..which material should be used in making graphene bilayer/trilayer.graphene or graphite ?? can we use  graphene nanoribbon as well ??

Title: Re: bilayer graphene
Post by: Daniele Stradi on December 22, 2016, 15:05

Check this tutorial:
http://docs.quantumwise.com/tutorials/opening_a_band_gap/opening_a_band_gap.html

Title: Re: bilayer graphene
Post by: rupesh_shukla on December 22, 2016, 15:09

i have gone through that... problem is when we have large number of atoms... as i am making transistor ... the electrodes are not getting placed as they should , using graphite as suggested in documenation of opening bandgap .. ??

Title: Re: bilayer graphene
Post by: Daniele Stradi on December 23, 2016, 10:00

You can still use the graphene unit cell.

Once you have the supercell go to Bulk Tools -> Supercell and transform the cell to "Base-Centered Orthorombic".
Then, go to Bulk Tools -> Swap Axes and swap the axes so that C is the direction normal to the graphene plane.

Then you should have a unit cell that is suitable for transport calculations :)