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Conductivity of 2D materials 
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Joined: Tue Aug 21, 2018 11:24 am
Posts: 4
University: IIT Kanpur
Post Conductivity of 2D materials
Hi
I am interested to calculate the electron and hole conductivity of 2D materials. I know that EPW code in Quantum ESPRESSO can be used to calculate the conductivity of bulk materials.
Herein, I am interested to know whether the code can be used to calculate the conductivity of 2D materials like phosphorene, TMDs and COFs, etc.


Fri Sep 14, 2018 4:52 am
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Joined: Wed Jan 13, 2016 7:25 pm
Posts: 507
University: Oxford
Post Re: Conductivity of 2D materials
Hello,

There is no support for 2D materials at the moment in EPW.
If you want to study them, you need to treat them as 3D (i.e. large vacuum and put some k-points along the z).

Best wishes,
Samuel

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Dr. Samuel Poncé
Department of Materials
University of Oxford
Parks Road
Oxford OX1 3PH, UK


Sat Sep 15, 2018 11:10 am
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Joined: Tue Aug 21, 2018 11:24 am
Posts: 4
University: IIT Kanpur
Post Re: Conductivity of 2D materials
Hi,
Thank you.
I have one more query. Uually, 1 k-point is taken along the z-direction (along which a large vacuum is created).
Will 1-point suffice or we need to increase it.


Mon Sep 17, 2018 5:16 am
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