QuantumATK > Plugin Development

Fun with graphene

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Anders Blom:
I have made a collection of 3 useful, fun, cool and hilarious plugins that can be applied to graphene (and in fact any other 2D material) to twist, bend, ripple the structure to create buckled structures, half-wrapped tubes, twisted nanoribbons, etc.

To install, please download the attached zip file, then go to Help>AddOn Manager in VNL and click "Local install" to install the file. You should restart VNL to make the plugin active (unless you haven't yet started the Builder in the current VNL session).

Attached are also some examples of systems you can build with this addon!

ramkrishna:
Dear Sir,
         In case of band structure computation we know that we have to take smallest unit cell to avoid the zone folding (no repetition along C direction). Now, if I want to study the periodic rippled system, then I have to repeat the C direction (at least twice) and then increase the ripple amplitude for quite a bit to visualize the proper ripple. Otherwise in a unit cell, I have to keep the ripple amplitude very small so that the bonds do not break and for that it does not produce a proper rippled system. So, is it possible to find the band structure of a rippled system properly? for that, what will be the unit cell so that I can minimize the zone folding? I mean, can I consider a system as a unit cell which has twice/ thrice repetition along C? really puzzled about this. Please help.

Regards
Ramkrishna   

Anders Blom:
If you create a ripple with a different period (but a multiple of) that of the graphene itself, then this becomes the real period of the system. Also, it is never wrong to compute the band structure etc of a repeated cell, it can just be a little bit harder to view the bands because of the folding, but it doesn't change fundamental properties like the band gap.

ramkrishna:
Dear Sir,
         To create the buckled or rippled system we have to increase the buckled amplitude by Angstrom, but can't understand, what is the amplitude exactly means here? When I am increasing it then with respect to what I am giving the increment?

Regards
Ramkrishna

Anders Blom:
It's the amplitude of the wave. So if you set it to 1 Å then the rippled sheet valleys and ridges will be roughly separated by 2 Å in X.

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