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

• Published in: Solid state communications Vol. 229; pp. 1 - 4
• Main Authors: Einollahzadeh, H., Dariani, R.S., Fazeli, S.M.
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.03.2016
• Subjects: Band gap; Density functional theory; G0W0; Penta-graphene; Density functional theory; G0W0; Band gap; Penta-graphene
• ISSN: 0038-1098; 1879-2766
• DOI: 10.1016/j.ssc.2015.12.012

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 4.1–4.3eV by G0W0 correction. Penta-graphene is an insulator and can be expected to have broad applications in future, especially in nanoelectronics and nanomechanics. •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 4.1–4.3eV by G0W0 correction.•One-shot GW (G0W0) correction for precise computations of band structure is applied.