Conductivity of 2D materials

mirshowkat07 · Post by **mirshowkat07** » Fri Sep 14, 2018 4:52 am

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.

Post by **sponce** » Sat Sep 15, 2018 11:10 am

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

mirshowkat07 · Post by **mirshowkat07** » Mon Sep 17, 2018 5:16 am

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.

Post by **sponce** » Wed Oct 03, 2018 4:52 pm

You will most likely need more in the current implementation.

mirshowkat07 · Post by **mirshowkat07** » Thu Oct 04, 2018 4:17 am

It is really helpful. Thanks a lot.

Showkat H Mir
Postdoctoral fellow
Department of Chemical Engineering
IIT Kanpur, India-208016.

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Conductivity of 2D materials

Conductivity of 2D materials

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