bandstructure

[dwh]

Hello everyone
Now I calculate the bandstructure of Molybdenum disulfide(MoS2) with different layers, and the results are different from the punlished paper's results. I did not find the reasons. Could you help me solve this peoblem? Thanks
The additional options are the scripts and results.

[Anders Blom]

You have mixed up the monolayer and bilayer input files, first of all. Second, your bilayer structure is not really a bilayer structure but rather an infinite stack of MoS2 layers (so, actually it's bulk MoS2). You would need to make more vacuum in the C direction to make it bilayer. Also, there is no reason to have k-point sampling in the C direction, it only makes the calculations take more time (your "monolayer" file which is really not a monolayer has this setting).

Do you have a reference for the picture from the article? Otherwise it's hard to compare, one needs to look into the precise details also of their calculation. I have seen comments about LDA/GGA being insufficient to treat some long-range interactions in MoS2, but I haven't had time to look into the details.

[Anders Blom]

Your unit cell in XY also seems doubled, so there would be zone folding in your calculations. Have a look at http://quantumwise.com/publications/tutorials/mini-tutorials/167 regarding how to set up the minimal unit cell.

[dwh]

THANKS.Yes,I have a reference about the bandstructure of MoS2, which is "Influence of quantum confinement on the electronic structure of the transition metal sulfide TS2" ,published at "PHYSICAL REVIEW B 83, 245213 (2011)".
Could you give me the right input files about the bandstructure of MoS2 with MoS2 monolayer,MoS2 bilayer and MoS2 bulk ? I calculated its for a long time,but the bandstructures were not consistent with the reference results.