QuantumATK Forum

QuantumATK => Scripts, Tutorials and Applications => Topic started by: monir_apece on April 3, 2017, 22:20

Title: Graphene_MoS2 interface with electrode
Post by: monir_apece on April 3, 2017, 22:20

I am trying to put graphene on the top of MoS2. Then, using device from bulk to add electrode. But, it was not letting me to do that. Following steps I followed,

1. Add graphene and MoS2 from database
2. Deleted one layer of MoS2
3. Graphene is on MoS2 using Interface tool and displacement tool is used to make the separation between them
4. Then structure was created and repeated to make it large
5. swap axes B<C and Y<Z

Please have a look into the attached python file.

Title: Re: Graphene_MoS2 interface with electrode
Post by: Petr Khomyakov on April 4, 2017, 10:07

If you want to study the in-plane electron transport, the C-axis should be parallel to the graphene-MoS2 plane because the C-axis is a transport direction in ATK by default. As far as I can see in the script, this requirement is not met in your setup.

Moreover, the C-axis (transport direction) should be orthogonal to the A and B axes (cross section plane), or in other words the electron transport direction is to be orthogonal to the cross section area of the device assumed in ATK to be given by the AB plane. It means that when you match the graphene and MoS2 sheets in the Interface builder plugin, you should chose a matching in-plane supercell that has a rectangular shape.