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In this paper, we consider the optimum coordinate of the penta-graphene.Penta-graphene is a new stable carbon allotrope which is stronger thangraphene. Here, we compare the band gap of penta-graphene with various densityfunctional theory (DFT) methods. We plot the band structure of penta-graphenewhich calculated with the generalized gradient approximation functional, aboutFermi energy.

Computing the band structure and energy gap of penta-graphene by using DFT and G0W0 approximations