Band structure of Bulk MoS2 (10 Layers)

[abhishek77492652]

I have calculated the band structure of Bulk MoS2  (10 layers) , the  obtained band gap is 0.81 eV  . But I want the band gap of 1.1eV   (using DFT - LDA+PW)  . Can anyone suggest me other method to get 1.1 eV  band gap for bulk MoS2 (10 layers)  ?

[Petr Khomyakov]

The description of what you are doing is not really clear in your post. Are you studying bulk MoS2 or 10 monolayer MoS2 thin film? Also the method (DFT functional, basis set etc) adopted for this calculation is not mentioned. Could you enclose a python script related to your ATK calculation of MoS2 for which you got the band gap of 0.81 eV?

What do you exactly mean by saying "I want the band gap of 1.1eV   (using DFT - LDA+PW)"? Do you want to modify the plane-wave basis set based DFT-LDA approach to get this energy gap of 1.1 eV?

What makes you believe that the band gap of the material system of your study is supposed to have this band gap?

[abhishek77492652]

I am not understanding the difference between bulk MoS2 and 10 layers MoS2 . Please tell me the difference first .

[Petr Khomyakov]

The difference is actually explained in my reply, bulk MoS2 vs 10 monolayer MoS2 thin film. It would then be more efficient if you explain what you call  "bulk MoS2 (10 layers)" in your original post, and give more details of what kind of calculations you are doing or want to do. 

[abhishek77492652]

I want to calculate the band structure of bulk MoS2 . Please send me the cif file of bulk MoS2 .

[Petr Khomyakov]

You can find the structure in the VNL database in the Builder.