Messages

1

General Questions and Answers / Re: GNR p and n doping how???

« on: December 20, 2014, 09:15 »

So, how to add the "proper doping"? I also tried the structure and cannot get the current characteristics of a diode?

2

General Questions and Answers / Re: Accuracy difference between ATK- Extended Huckel and DFT calculations

« on: November 30, 2014, 19:46 »

Thanks a lot.

3

General Questions and Answers / Re: BN nanoribbon simulation convergence issues

« on: November 24, 2014, 22:40 »

Thanks. Will try these recommendations.

4

General Questions and Answers / Accuracy difference between ATK- Extended Huckel and DFT calculations

« on: November 24, 2014, 16:43 »

Hello again
I know that DFT is a very accurate method. How about extended Hückel-NEGF for two-probe I-V calculations? Is it possible to use extended Huckel for accurate two-probe calculations?

Best regards
Yasar

5

General Questions and Answers / BN nanoribbon simulation convergence issues

« on: November 24, 2014, 07:37 »

Hello
I'm trying to simulate zigzag BN nanoribbon as attached. However the simulation does not converge beyond 0.6V of bias voltage even if I increase iteration steps to 300. Could you please help me hpw to address this issue? I tried ATK 13.8 and 2014.0 but both didn't converge

Note: I got the simulation parameters and the geometry from this paper which claims to have used ATK: "Chlorine sensing properties of zigzag boron nitride nanoribbons" http://www.sciencedirect.com/science/article/pii/S0038109814000222

Best regards,
Yasar