QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Ema on June 11, 2020, 17:41

Title: MoTe2
Post by: Ema on June 11, 2020, 17:41

Hello everyone,

How can I build a MoTe2 unit cell?
Is it like MoS2?
Please guide me.
Thank you so much.

Title: Re: MoTe2
Post by: NW on June 11, 2020, 18:38

This link can help you:

https://materials.springer.com/isp/crystallographic/docs/sd_0454363

Title: Re: MoTe2
Post by: Petr Khomyakov on June 11, 2020, 21:51

Also, there is an extensive database for 2D materials at https://cmrdb.fysik.dtu.dk/c2db/.

Title: Re: MoTe2
Post by: Ema on July 31, 2020, 15:37

I am trying build a MoTe2 unit cell and analyze its electronic properties like band structure, but  something is wrong.
I attach a photo of band structure. please tell me what is the problem?
Am I wrong at creating unit cell?

Thanks you.

Title: Re: MoTe2
Post by: Tue Gunst on August 3, 2020, 11:11

It is hard to say if the structure is correct or wrong from the picture.
Most likely you do not use enough k-points so make sure that:
1) You use enough k-points on the calculator (for example a 2D sampling of 51x51 k-points depending on the 2D material. In general, do a convergence test to check it).
2) You should use a much denser sampling in the bandstructure (100 points per segment or similar) as you want to probe what happens near the fermi-level.

Also notice that the TMDs come in two structures. A metallic and a semiconducting one.