Inconsistency with published data in MoS2

[Hesam]

I tried GGA DFT to simulate effect of electric field on band structure of MoS2 but the band structure didn't change noticably with applying electric field. It starts to change when the E field is in order of 3 V/Ang which is much higher than published values. How to make sure something fishy is not happening here? For example following paper shows change of band gap in MoS2 by electric field of 1.0V/nm which is 30 times smaller than E field in ATK.

Ashwin Ramasubramaniam et al "Tunable band gaps in bilayer transition-metal dichalcogenides" PHYSICAL REVIEW B 84, 205325 (2011)

[kstokbro]

In PRB 84, 205325 they investigate bilayer MoS2, i.e. two layers of MoS2, while you are only calculating the band gap of a single layer of MoS2. Thus, you are investigating a different system.

Note in their Fig. 3, that the band gap of each MoS2 layers does not seem to change very much with the electric field, it is the bands of the two layers that are displaced relative to each other.

[Hesam]

Many thanks for your answer, I see the difference now but I did not understand your point "the band gap of each MoS2 layers does not seem to change" [in Fig3]. I can't devise band gap of different layers from the band structure of double layer in Fig3. Could you please explain that?

[kstokbro]

In the figure, they project the DOS onto the different layers,

[Hesam]

Thanks, excellent point!