Yambo Community Forum

Dear all,

I am calculating the G₀W₀ band structure for 2D MoSe₂, which, according to DFT, was anticipated to have a direct band gap at the K point. However, after completing the convergence calculations and applying the converged values for the essential parameters, I am observing an indirect band gap.

I have attached the relevant input and report files for your review. Any insights would be greatly appreciated.

Thank you!

Regards,
Tushar Waghmare.

Dear Tushar,
this is a known problem in TMD, possibly due to the used pesudopotential, or maybe not.
You can have a look at this paper, where the reason is assigned to the effect of the substrate.
https://link.aps.org/accepted/10.1103/P ... 103.125401

Best,
Daniele