Author Topic: transmission spectrum of CNT(5,5) with tips  (Read 3400 times)

0 Members and 1 Guest are viewing this topic.

Offline perfetti

  • QuantumATK Guru
  • ****
  • Posts: 103
  • Country: us
  • Reputation: 2
    • View Profile
transmission spectrum of CNT(5,5) with tips
« on: November 30, 2011, 03:28 »
Dear friends and collegues,
        I am now trying to repeat the result from one paper, it calculated the transmission spectrum of CNT(5,5) by setting the scattering region comprised of 4 layers of CNT unit cell. I did the same thing but I got only a spectrum with several dips in it, especially at the E=0eV.
       I searched on this forum and found two others got the same problem as me, however, I want to repeat this calculation under the same setting, so I don't want to increase the length of the scattering region. It's also a consideration for efficiency.
       Can someone have idea of how they achieved the normal spectrum using only 4 layers of CNT unit cell? ??? ???
       Attached are the pic and script. Thanks.
      (Sorry for asking so many questions...)
« Last Edit: November 30, 2011, 15:28 by perfetti »

Offline perfetti

  • QuantumATK Guru
  • ****
  • Posts: 103
  • Country: us
  • Reputation: 2
    • View Profile
Re: transmission spectrum of CNT(5,5) with tips
« Reply #1 on: November 30, 2011, 20:31 »
I got a better spectrum without the dips by adapting the method of others.
It seems it's the only way.Thanks still.

Dear friends and collegues,
        I am now trying to repeat the result from one paper, it calculated the transmission spectrum of CNT(5,5) by setting the scattering region comprised of 4 layers of CNT unit cell. I did the same thing but I got only a spectrum with several dips in it, especially at the E=0eV.
       I searched on this forum and found two others got the same problem as me, however, I want to repeat this calculation under the same setting, so I don't want to increase the length of the scattering region. It's also a consideration for efficiency.
       Can someone have idea of how they achieved the normal spectrum using only 4 layers of CNT unit cell? ??? ???
       Attached are the pic and script. Thanks.
      (Sorry for asking so many questions...)
« Last Edit: November 30, 2011, 21:31 by perfetti »

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5428
  • Country: dk
  • Reputation: 89
    • View Profile
    • QuantumATK at Synopsys
Re: transmission spectrum of CNT(5,5) with tips
« Reply #2 on: December 12, 2011, 05:01 »
It's rather important to understand why you need to set up the transport model with more than just a few CNT layers.

To begin with, computing the transmission spectrum of a perfect CNT - or for that matter any perfect 1D system - is rather pointless. All you will get is T(E) = integer values = the number of bands at each energy. So you just need the band structure to draw the transmission spectrum.

Even so, it's of course a rather good system to start with, to understand some basics.

First of all, there is the issue of how long the electrodes should be. This is discussed at length in http://quantumwise.com/publications/tutorials/mini-tutorials/99; for a metallic (n,n) CNT with a period of about 2.46 Å, the outcome of this analysis shows you need 2 periods, and ideally 3 to avoid artifacts which would result in precisely the kind of dips you see (for DFT; for Cerda Huckel parameters, you'd better have at minimum 4).

Given 3 periods in each electrode, this means we need minimum 6 periods in the center.

An alternative to computing the perfect setup it as a transport system is to compute the transmission spectrum directly from the bulk configuration of the nanotube, with 3 periods (i.e. corresponding to the electrode). This is a much faster calculation, obviously, but of course it only works for the perfect system. And, as mentioned above, you could just do the band structure and count lines, however that approach only works for 1D systems; the T(E) from bulk approach works for 2D and 3D systems as well.

It can be mentioned that the dips are typically only seen for perfect systems - or only detected for them, anyway. And in one way they are not crucially important (except for the "niceness" of the plot) - if you want to compute the current, small single-point dips integrate to nothing. Once scattering is introduced, such small details in the transmission spectrum can however be indistinguishable from real features in the spectrum. So, in a sense testing the perfect is a good way to determine the effects of the electrode length - but doing the analysis in the mini-tutorial is really much quicker.
« Last Edit: December 12, 2011, 05:11 by Anders Blom »