Direct band gap at wrong k point on MoS2 monolayer nanosheet
Posted: Wed Feb 04, 2015 9:35 am
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,
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,