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

•In this paper, we consider the optimum structure of the penta-graphene.•Here, we compare the band gap of penta-graphene with various density functional theory (DFT) methods.•Quasi-direct band gap of penta-graphene is obtained around 4.1–4.3 eV by G0W0 correction.•One-shot GW (G0W0) correction for precise computations of band structure is applied.

In this paper, we consider the optimum coordinate of the penta-graphene. Penta-graphene is a new stable carbon allotrope which is stronger than graphene. Here, we compare the band gap of penta-graphene with various density functional theory (DFT) methods. We plot the band structure of penta-graphene which calculated with the generalized gradient approximation functional HTCH407, about Fermi energy. Then, one-shot GW (G0W0) correction for precise computations of band structure is applied. Quasi-direct band gap of penta-graphene is obtained around 4.1–4.3 eV by G0W0 correction. Penta-graphene is an insulator and can be expected to have broad applications in future, especially in nanoelectronics and nanomechanics.