QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: bfazi on September 10, 2014, 20:46

Title: Armchair Nanoribbon
Post by: bfazi on September 10, 2014, 20:46

Hello

I calculated DOS of pure Armchair nanoribbon and I expected this nanoribbon is semi-conductor, but results showed me it is not semi-conductor!
I attached the DOS and Transmission spectrum of the nanoribbon.

Title: Re: Armchair Nanoribbon
Post by: Anders Blom on September 11, 2014, 03:27

Looks like a broadening effect, maybe due to too few k-points. Without knowing the parameters of your calculation, however, it's hard to tell.

Title: Re: Armchair Nanoribbon
Post by: Umberto Martinez on September 11, 2014, 12:07

Indeed, try to increase the number of k-points along the C direction in DensityOfStates.
you should use a k-points mesh of the type 1x1xN since you have 1D structure with vacuum in the A and B directions.

Title: Re: Armchair Nanoribbon
Post by: zh on September 12, 2014, 01:47

In your script file, multiple periodic lengths of a nanoribbon are contained. It may better to use the minimum periodic length of a nanoribbon and dense k-mesh for checking the DOS.

Title: Re: Armchair Nanoribbon
Post by: Umberto Martinez on September 15, 2014, 11:42

In addition,
you are still using 10 k-points along the B direction.
use an odd number to include Gamma point.