script for calculating Seebeck coeffient, thermal conductance, and ZT

[kstokbro]

Please find a script for calculating moments of the transmission spectrum, from which the following transport coefficients can be obtained:
Seebeck coeffient, thermal conductance, conductance, Peltier coefficient and ZT

It is based on PRB 73, 085406 (2006)

Output for Li-H2-Li system:
Conductance               =  5.42244762598e-05 S         =  0.699842983718 G0
Peltier Coefficient       =  -1.52243834955e-05 eV/e
Seebeck Coefficient    =  -5.07479449851e-08 V/K    =  -0.000588904769171 kb/e
Thermal Conductance =  3.89878290707e-10 J/s/K
ZT                                =  1.0745447041e-07

[sitangshu]

Dear Dr. Stockbro,

Can please you also let me know how to generate thermal conductivity script for both diffusive and ballistic electron and phonon transport?

Regards

Sitangshu

[kstokbro]

Currently we only support the ballistic electron transport.
We are looking into also supporting also phonon transport and diffusive electron transport.

[kstokbro]

Please find an updated script which is more stable than the previous version.

[sitangshu]

Dear Sir,

           Can you let me know how to run the "script for calculating Seebeck coeffient, thermal conductance, and ZT" ?? I have already the transmission spectrum of Graphene junction (without gate).


Thank you

Sitangshu

[Anders Blom]

Download the script and open it in the Editor in VNL. Change "test.nc" to the name (with full path, unless it's located in the same directory where VNL starts) and then drop the script on the Job Manager, and run it.

[kstokbro]

Here is it as a custom analyzer tool,
Download the script, and drop it on the custom analyzer.

You can now get the transport coefficients by dropping your transmission spectrum on the
file drop zone in the analyzer plugin.

[zhouliu2406]

Dear Sir,

           I want to calculate the Seebeck coeffient, the thermal conductance, and then ZT of two probe system by using ATK2008, how to do?

Thank you

Benhu zhou

[kstokbro]

ATK2008 is no longer supported, you will need to upgrade to the latest version,

[marmotte]

Dear ATK team,

I'm wondering if we can apply the script for thermoelectric  properties only from the transmission spectrum ? I'd like to know if we can get the thermoelectric properties with ATK using a simple procedure (that I want to  know ) ?

best

[Anders Blom]

What is a "simple procedure" compared to using the script?

[marmotte]

I mean by that : to calculate the thermoelectric properties from bandstructure without using transmission spectrum ?

[Anders Blom]

Thermal transport is, as the name indicates, a transport property and hence must be computed as such. It is however possible (although I can't precisely say how much sense it makes in this case) to compute the transmission spectrum of a perfect material just from the bulk crystal, see http://quantumwise.com/publications/tutorials/mini-tutorials/167.

[marmotte]

Dear all,
is it possible to have the thermoelectric properties for a nanosheet (modified byholes) from the transmission spectrum ? in this case what are the optimized parameters to have the transmission ( such as nA, nB etc...)

best

[Anders Blom]

The answer to the first question is yes, the second is for you to answer yourself, it can only be found by actually performing the calculations.