Author Topic: Query Regarding thermoelectric coefficient calculation  (Read 73 times)

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Offline harkishan_dua

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I want to calculate thermoelectric properties of a 2D material by calculating its electron transmission without considering the phononic part. Because for phonon transmission calculation, we have to first design a device configuration and for that very high computational resources are required.  Now after calculating the electron transmission calculatuions and viewing the results in the virtual nano lab we are getting various thermoelectric coefficients except ZT  which is showing to be Nil. However in the plot, I am obtaining the variation of ZT with respect to energy. So I have doubrt regarding this ZT plot as to where these values are arising from when the value of ZT shown in the nano lab is nil.

Offline Petr Khomyakov

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Re: Query Regarding thermoelectric coefficient calculation
« Reply #1 on: June 29, 2020, 09:23 »
Which version of QuantumATK are you using? It would also be helpful to see your python script, log and hdf5 files.

Offline harkishan_dua

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Re: Query Regarding thermoelectric coefficient calculation
« Reply #2 on: June 30, 2020, 10:10 »
I am using the QuantumATK Q-2019.12-SP1 version. As per your suggestion, I am attaching the required files in a single .zip file along with this reply.