Thermoelectric properties for bulk fcc

[Shan]

Hello QW team...

I am trying to calculate the thermoelectric properties of BN (bulk FCC) structure. I went though the tutorial  https://quantumwise.com/documents/tutorials/latest/Phonon/index.html/chap.thermoelectric.html

However, to calculate these properties using this tutorial, phonon transmission spectrum and transmission spectrum are needed. Which i couldn't find in the script generator when i added BN bulk crystal.

Please tell me how can i calculate the thermoelectric properties for this bulk material.


Thank you very much for ur time...  and Wish you a wonderful day.

[Jess Wellendorff]

Phonon transmission and electronic transmission are both transport quantities, so you need to set up a device configuration. Did you do this, or did you stick to the bulk BN structure?

[Shan]

I am not interested in device part for now... I stuck to the bulk part sir.

[Jess Wellendorff]

For thermoelectric transport properties, you need the electron and phonon transmission spectra, and for those calculations you really do need to consider a device with electrodes instead of just a bulk.

[quanta]

Is there any quick tutorial for creating a device from bulk BN?

[Petr Khomyakov]

I guess you may want calculating the thermoelectric properties for a particular crystallographic direction(s). If you go through the following tutorial, http://docs.quantumwise.com/tutorials/ag_au_interface.html?highlight=device, you will then be able to build any device of your interest for bulk fcc-BN, including BN-based devices with metal electrodes.

To study the properties of pure bulk BN, one may just use BN for the right and left electrode, meaning that you study an imaginary BN-BN "interface" instead of a real interface such as the Ag-Au interface discussed in the tutorial.

Note that you do not need to follow the tutorial straightforwardly as you may build this kind device in the Builder by adding bulk fcc-BN from the Database to Stash, and then use Builders -> Surface (Cleave) (choose the desired crystallographic direction) ->  Define surface lattice (keep it as it is) -> Finalize output configuration (set thickness to what you need to have two BN electrodes and central region of BN) -> Finish, and then use Device from Bulk as discussed in the Ag-Au tutorial.