QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Sarang on May 29, 2013, 22:16

Title: About creating device of pure graphene
Post by: Sarang on May 29, 2013, 22:16

Hi,

I have created graphene lattice as per attached file. It has been selected from the database and repeated via bulk tools. I have to create a device configuration out of this, and what I understood from tutorials is that central region should have z-direction for splitting into electrodes. Translating B to C doesn't help. Can anyone suggest a way to do this.

Thanks,Sarang

Title: Re: About creating device of pure graphene
Post by: kstokbro on May 30, 2013, 07:13

If you instead use the Add/From Plugin/Nanosheet
it will have the right orientation.

Alternatively you can use Bulk Tools/Supercell to transform the lattice vectors

Title: Re: About creating device of pure graphene
Post by: Sarang on May 30, 2013, 19:04

Thanks a lot for the advice.. I will try out the same.

Best,
Sarang

Title: Re: About creating device of pure graphene
Post by: ams_nanolab on May 30, 2013, 19:14

Hi,
It's pretty simple.

1. Take graphene from database into builder
2. In Bulk tools-->supercell
3. set A'=2A+B others remain unchanged.
4. Swap axes B-C and Y-Z
5. Repeat the cell in the plane as you desire.
6. Now u hav a rectangular sheet.
7. Now u can use device from bulk to create device
8. U can add spatial regions as gate dielectric and metal electrodes and set the voltages.


enjoy :)

Title: Re: About creating device of pure graphene
Post by: Sarang on May 30, 2013, 19:26

Wow, thanks a lot for your detailed reply ams... Its gonna be of help surely.

Best,
Sarang

Title: Re: About creating device of pure graphene
Post by: Anders Blom on May 30, 2013, 23:25

The A'=2A+B recipe is actually for an older version of the Supercell plugin (from ATK 12.2 I think). In 12.8.2, use

A' = A+B
B' = B-A

The other transform works too, and gives an orthorhombic cell, but it's not oriented along the XY axes so it's harder to use.

Title: Re: About creating device of pure graphene
Post by: ams_nanolab on May 31, 2013, 09:43

Yes I use ATK 12.8 (been a little lazy to upgrade I suppose  ;D ).

Title: Re: About creating device of pure graphene
Post by: Anders Blom on May 31, 2013, 09:48

12.8.0 has some serious bugs, so you really should get away from that version if it's the case. 12.8.1 is safe - except for a license bug so it eats your licenses too fast :)

Title: Re: About creating device of pure graphene
Post by: Sarang on May 31, 2013, 18:07

Thanks a lot for the advice Anders and ams..

Best,
Sarang

Title: Re: About creating device of pure graphene
Post by: ams_nanolab on June 1, 2013, 18:28

I have 12.8.1 thankfully........ will upgrade soon to 12.8.2. By the way is it possible to make an upgrade installer package that does the whole update thing without having to perform a clean install every time...... it would be much appreciated.  ;D  ;D

Title: Re: About creating device of pure graphene
Post by: Anders Blom on June 1, 2013, 21:42

It's on the to-do list, but it's a long list :)

Title: Re: About creating device of pure graphene
Post by: alaafmshaheen on November 7, 2018, 11:24

I have the same problem but my relaxed file was done using VASP and now I want to create a 2 electrodes but the electrode tab is not activated even after following your way.

Can anyone help?

Title: Re: About creating device of pure graphene
Post by: Petr Khomyakov on November 7, 2018, 11:41

What version of QuantumATK are you using?