Thermoelectricity as a function of temperature

[rebeda]

Calculating thermoelectric  coefficients in the "vnl" window under the "thermoelectric  coefficients" calculator is a time consuming process as I need to extract all the thermoelectric  coefficients at various temperature (10 to 600K )for 12 molecular junctions.

So, I downloaded a python script (attached below)  from forum for extracting all the thermoelectric coefficients at temperature upto 600 K.

When I executed the script, the thermoelectric coefficients (such as conductance , thermopower, ZT , Peltier cofficient and electrical thermal conductance ) extracted were not the same compared to the coefficients calculated from the vnl window...

Will you please help me.
Regards,
Rebeda

[Petr Khomyakov]

It is very likely that this is because the script you are using is out-of-date, as we made changes to the thermolelectrics plugin.  Strictly-speaking, this is not a NanoLanguage script, but rather a piece of the thermoelectrics plugin code. In general, we do not provide this type of scripts. We will consider including the thermoelectric coefficients in the NanoLanguage, so that they can then be accessible through regular NanoLanguage scripting, not only the GUI.

[rebeda]

Thank you very much for your quick reply.  Could we get the respective NanoLanguage script sometime soon? It would then be of immense help to us.

Regards,
Rebeda

[Petr Khomyakov]

The problem is that at the moment there is no way of writing the NanoLanguage script, since the thermoelectric coefficients are not part of the NanoLanguage, and there is no plan to implement that feature yet. 

[Jess Wellendorff]

Dear Rebeda,

there is actually another (and better) way of doing batch analysis of thermoelectric properties: Use a script that directly interacts with the TransportCoefficients plugin instead of duplicating old code.

I attach a script that does this for the case of T=400 K and a Fermi shift of 0.1 eV. I am sure you can figure out how to adapt it to your specific needs, i.e. implement a loop over temperatures. HINT: if you just want to vary the temperature for one single device (no changes to the electron and phonon bandstructures), implement the loop over temperatures from line 24 and down.

Kind regards,
Jess Wellendorff

[Jess Wellendorff]

Small correction to the script I previously attached: For ATK 2017, script line 2 should be

Code

from PyQt4.QtGui import QApplication

[rebeda]

I would like to know whether Caroli formula is used to calculate phonon transmission in atk ?
A link of the paper is given below where they have mentioned about caroli formula in page no. 4

https://aip.scitation.org/doi/10.1063/1.3531573

Thanking you!!!

[Petr Khomyakov]

Please take a look at the notes in the reference manual, https://docs.quantumwise.com/manual/Types/PhononTransmissionSpectrum/PhononTransmissionSpectrum.html.