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.
Unexpected Indirect Band Gap in Monolayer 2D MoSe₂ at G₀W₀ Level
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TusharWaghmre
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Unexpected Indirect Band Gap in Monolayer 2D MoSe₂ at G₀W₀ Level
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Tushar Waghmare
Graduate M.Tech Student
Department of Metallurgical and Materials Engineering
IIT Kharagpur, India - 721302
Graduate M.Tech Student
Department of Metallurgical and Materials Engineering
IIT Kharagpur, India - 721302
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Daniele Varsano
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Re: Unexpected Indirect Band Gap in Monolayer 2D MoSe₂ at G₀W₀ Level
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
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
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/