QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: hsuya on March 23, 2020, 00:08

Title: Making a Device for MoS2
Post by: hsuya on March 23, 2020, 00:08

I am having a confusion regarding making a device using MoS2 as when I am clicking device from bulk it is showing no electron on the left electrode side.
However when I swap the axes the option for "device" is not showing either.
What change should I make?

Title: Re: Making a Device for MoS2
Post by: Petr Khomyakov on March 23, 2020, 01:47

Please take a look at this tutorial: https://docs.quantumatk.com/tutorials/transmission_gr_mos2/transmission_gr_mos2.html.

Title: Re: Making a Device for MoS2
Post by: hsuya on March 23, 2020, 13:33

I checked that tutorial.
Here is a question I asked before
https://forum.quantumatk.com/index.php?topic=6271.msg26537#msg26537
and I was said that I shouldn't swap the axes.
I have attached the two structures that we get with and without swapping the axes.
If I want to do adsorption on a monolayer which structure should I prefer the one with hexagonal unit cell  or the other one made by following the tutorial .

Here mos2_wohex.py - mos2 structure without hexagonal lattice type
 and mos2.py - mos2 with hexagonal lattice type.

Title: Re: Making a Device for MoS2
Post by: Petr Khomyakov on March 24, 2020, 02:18

You should take the structure that allows you building a device, i.e., not hexagonal one.

Title: Re: Making a Device for MoS2
Post by: berna on March 24, 2020, 17:11

How can I make a nanotube from simple monoclinic structure?

Title: Re: Making a Device for MoS2
Post by: Petr Khomyakov on March 25, 2020, 16:41

Quote from: berna on March 24, 2020, 17:11

How can I make a nanotube from simple monoclinic structure?

See a reply to your other post: https://forum.quantumatk.com/index.php?topic=6307.msg26581#new