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kstokbro
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« on: March 10, 2011, 10:51 » |
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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
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sitangshu
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« Reply #1 on: May 6, 2011, 07:17 » |
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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
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kstokbro
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« Reply #2 on: August 2, 2011, 21:06 » |
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Currently we only support the ballistic electron transport.
We are looking into also supporting also phonon transport and diffusive electron transport.
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kstokbro
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« Reply #3 on: January 18, 2012, 16:00 » |
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Please find an updated script which is more stable than the previous version.
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sitangshu
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« Reply #4 on: May 3, 2012, 19:16 » |
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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
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Anders Blom
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« Reply #5 on: May 3, 2012, 21:07 » |
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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.
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kstokbro
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« Reply #6 on: May 22, 2012, 14:38 » |
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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.
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zhouliu2406
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« Reply #7 on: June 10, 2012, 04:54 » |
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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
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kstokbro
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« Reply #8 on: June 11, 2012, 12:04 » |
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ATK2008 is no longer supported, you will need to upgrade to the latest version,
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marmotte
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« Reply #9 on: September 24, 2012, 08:20 » |
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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
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Anders Blom
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« Reply #10 on: September 24, 2012, 09:55 » |
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What is a "simple procedure" compared to using the script?
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marmotte
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« Reply #11 on: September 24, 2012, 10:19 » |
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I mean by that : to calculate the thermoelectric properties from bandstructure without using transmission spectrum ?
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Anders Blom
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« Reply #12 on: September 24, 2012, 10:29 » |
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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. |
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marmotte
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« Reply #13 on: September 25, 2012, 06:57 » |
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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
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Anders Blom
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« Reply #14 on: September 25, 2012, 08:33 » |
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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.
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