Direct band gap at wrong k point on MoS2 monolayer nanosheet

[abirdesarkar]

Dear VASP user community,

Greetings. Please find the Band.pptx file attached herewith.

In our VASP calculations, MoS2 monolayer nanosheet shows a direct band gap at the k-point, K corresponding to the supercell shown in Slide 1, while direct band gap is observed at the k-point, A for the supercell with a different symmetry shown in Slide 2. The results in Slide 1 is in agreement with the reported findings. Different set of k points have been chosen in the band structure calculations for the two different symmetries in the supercells shown in the two slides. Calculations have been done using PAW_GGA-PBE.

Any help will be most sincerely appreciated.

Thanking you.

With my Best Regards,

[graeme]

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