- #1

wkxez

- 6

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my situation is that:

I can calculate the band gap of sigle crystalline graphene, because i know the high symmetrical pionts of the first Brillouin zone of an hexagonal crystalline(M-G-K-M).

But the problem is that:

if i want to add some defects in graphene, I need to construct the unit cell in rectangular lattice style. Therefore, I can't use the high symmetrical pionts as before. So I want to know how to choose the Kpoints in this condition.

Should I use the the high symmetrical pionts of the first Brillouin zone of the rectangular lattice? Or I can simply scan these Kpions in the kx or ky direction?

I find some paper that calculates band structure in one direction(G-X), but i don't know what's the meaning of getting the band structure in one direction. If the band gap calculated in this direction can represent the band gap of the materials?

Thanks for your attention. :tongue: