2D material Bandstructure

[naomi]

Hi guys,

I am new in ATK. I am interested in learning How to get band structure of 2d material  and also later on calculating transmission transport. Recently, I have studied ATK tutorial and I am able to see band-structure of MoS2  . I am happy to listen any comments or advise from you.
How should I get band-structure of double layer? how should I introduce new materials to ATK?

By the way I am using ATK 2016.3 version.

Thanks in advance.

[Petr Khomyakov]

I would suggest going through getting started tutorials at http://docs.quantumwise.com/tutorials/getting_started.html. Here you may see particular example of the usage of the basic VNL-ATK tools.

Regarding building a new structure in the VNL, this is done in the Builder of the VNL; you may take a look at the Builder manual for more details. Another approach is to go through the tutorials and case studies at http://docs.quantumwise.com/ to see the examples of how particular structures have been created in the VNL.   

[naomi]

Thx Dear Petr
great links to more practice

I have done most of the tutorial stuff. I am familiar with the software . I am looking to know how to introduce a new element to a database. have you simulated any elements to get bandstructure for single layer and double layers? any comments

[Petr Khomyakov]

I am not sure I understand the question. Which elements are you talking about and why this is related to the band structure calculation of single and double layer materials? In most cases, you can build a single layer or multilayer system from the corresponding 3D layered material. The band structure is then calculated in the same way as for 3D materials, but you just have to use a single k-point (e.g., Gamma point) in the out-of-plane direction.   

[naomi]

well, your r right .

to be more precise about my question.
just think about MoS2 1L and MoS2 2L. I am looking to analysis this material and to be able to see bandstructure of it.
I also go further and more layer what I mean by saying this is that MoS2 2L, WS2 1L, and BN 1L. how do you think I am able to do this?

[Petr Khomyakov]

I am sorry I still do not understand your actual question. The bulk MoS2, WS2, and h-BN materials are available in the Database in the Builder. So, you can build the corresponding multilayer materials in the same way you did for 1ML-MoS2. The band structure calculations can also be done in the way you did for 1ML-MoS2.

[naomi]

thx dear petr

The problem solved.