Dear MS users, My name is TK.

Please tell me how to calculate band gap of graphene and rGO.

I calculated graphene band gap usin DMol3 code and get this results(up image).
But this results isn't resemble to graphene band...(ex. https://www.researchgate.net/figure/Electronic-bandstructure-of-graphene-in-the-first-Brillouin-zone-According-to-this_fig2_221912095

)
If use unit cell of one unit("Examples\Documents\3D Model\Graphene.xsd), I cant consider about reduced graphene oxide, metal doped graphene...

So please tell me this.
#How to calculate band gap of graphene and rGO, metal doped graphene???

I appreciate any help!!!

Regards

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