QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: camelluxin on October 12, 2011, 16:06

Title: optical properties of nanoribbon
Post by: camelluxin on October 12, 2011, 16:06

Can ATK 11.8 calculate the optical absorption of graphene sheet or nanoribbon?
 ??? ??? ???

Title: Re: optical properties of nanoribbon
Post by: Anders Blom on October 12, 2011, 17:58

Sure. See the tutorial on optical properties of Si (http://quantumwise.com/publications/tutorials) for inspiration!

Title: Re: optical properties of nanoribbon
Post by: camelluxin on October 13, 2011, 13:15

Yes, I saw that. But the material is directly from Database.
If I design some structure by the Builder, can 11.8 calculate this?
And I find the the absorption of graphene and graphene sheet are totally diffenrent.

Title: Re: optical properties of nanoribbon
Post by: Anders Blom on October 13, 2011, 13:34

There is no difference where the configuration comes from, the spectrum can be computed for any structure.

The difference between graphene (I assume you mean from the Database) and the sheet (assumed from Custom Builder) is perhaps in k-points; the sheet is a supercell, and if you have too few k-points, there results will differ, but will be the same in the limit of infinitely many k-points. For infinite graphene it is usual that you need many (really many!) k-points to get converged results.

Title: Re: optical properties of nanoribbon
Post by: camelluxin on October 13, 2011, 16:35

Thank you for this detailed reply