Author Topic: device from bulk  (Read 1949 times)

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Offline karma

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device from bulk
« on: September 15, 2017, 11:23 »
How is the Zn-ZnO-Zn device in  transport calculation tutorial created.
I've tried using Zn and ZnO(hexagonal) to create the interface ,also made changes with the  shift surfaces( and select surface but could not achieve the same result as in the tutorial.

Offline Jess Wellendorff

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Re: device from bulk
« Reply #1 on: September 19, 2017, 10:34 »
The device was most likely create by
1) Importing Zinc and ZnO from the Builder Database.
2) Send Zn and ZnO to Interface Builder, select "strain both surface equally" and select the smallest possible number of atoms, repeat a bit on both sides of the interface,
3) shifting the interface to some extend, then build.
4) Send Zn|ZnO interface and Zn bulk to Interface builder, select "strain second surface",  do the same as above.

Offline Farzana

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Re: device from bulk
« Reply #2 on: February 25, 2018, 01:34 »
Which method should I use to calculate in the job manager for ZnO nanosheet? What are the parameters and Brillouin zone should i set for band Structure? because the one calculated it just gave me straight lines on band structure and the band gap is also far from accurate. please give some suggestion

Offline berna

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Re: device from bulk
« Reply #3 on: February 25, 2018, 20:59 »
Save your band structure as python file. Open the file with any notepad like editor. Change y limit to (-5,5,). If you have windows, then open windows shell. Go to the folder which contains  the file. I assume you have already installed python 3.x. Then run the script. An example of this job:

cd c:/user/download
python bandxx.py

If matplotlib or any package is missing, then:

pip install matplotlib

Offline berna

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Re: device from bulk
« Reply #4 on: February 25, 2018, 21:02 »
Also, you should use dft+1/2 or dft+U methods to correct the band gap of ZnO.