QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Khattab on April 26, 2014, 17:19

Title: I-V Curve of BDT Device
Post by: Khattab on April 26, 2014, 17:19

Dear All,
I want  to calculate Some parameters for BDT , so recalculated the I-V curve and Transmission spectra for BDT and compared them with reference paper ( Computational Materials Science 27 (2003) 151-160), Transmission spectra curve i calculated is in a good agreement with the published curve in Fig(2) in the paper, but unfortunately  >:( I-V curve i calculated is not Like published curve in Fig (4) in the paper.
The attached file is the curve i calculated.
Could anyone  Help me please  ?????????
Kind Regards,
Khattab

Title: Re: I-V Curve of BDT Device
Post by: Umberto Martinez on April 29, 2014, 13:17

Check the ATK Tutorial for Molecular Devices (http://quantumwise.com/documents/tutorials/latest/MolecularDevice/index.html/index.html) and in particular the I-V characteristics (http://quantumwise.com/documents/tutorials/latest/MolecularDevice/index.html/chap.iv.html) section.

Title: Re: I-V Curve of BDT Device
Post by: Anders Blom on April 29, 2014, 20:30

The 2003 paper only considers Gamma point, if I remember correctly. Also, the exact curve is quite sensitive to small details in the configuration and model; the code used for the paper was very primitive compared to ATK of today

Title: Re: I-V Curve of BDT Device
Post by: Khattab on May 28, 2014, 18:00

Dear Dr Umberto Martinze & Dr Anders Blom,
Firstly, Thank you for your rapid replay.
Secondly, I am so sorry >:( >:( for my delayed replay .
Thirdly, I follow your guides and the attached file is comparison between the published I-V curve (Computational Materials Science 27 (2003) 151-160) and the curve i calculated, is this is right??/ ??? ???
Kind Regards,
Khattab

Title: Re: I-V Curve of BDT Device
Post by: Umberto Martinez on May 30, 2014, 10:56

It looks much more reasonable.
As Anders wrote there are small differences due to methods and code.

Title: Re: I-V Curve of BDT Device
Post by: Khattab on May 30, 2014, 11:23

Dear Martinze,
Thank you very much for your replay and merry thanks for your interest to my topic :D :D .
Regards,
Khattab