In this paper, we theoretically consider a two dimensional nanomaterial which is a form of hydrogenated penta-graphene; we call it penta-graphane. This structure is obtained by adding hydrogen atoms to the sp2 bonded carbon atoms of penta-graphene. We investigate the thermodynamic and mechanical stability of penta-graphane. We also study the electronic and phononic structure of penta-graphane. Firstly, we use density functional theory with the revised Perdew–Burke–Ernzerhof approximation to compute the band structure. Then one–shot GW (G0W0) approach for estimating accurate band gap is applied. The indirect band gap of penta-graphane is 5.78 eV, which is close to the band gap of diamond. Therefore, this new structure is a good electrical insulator. We also investigate the structural stability of penta-graphane by computing the phonon structure. Finally, we calculate its specific heat capacity from the phonon density of states. Penta-graphane has a high specific heat capacity, and can potentially be used for storing and transferring energy.

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 plotthe band structure of penta-graphene which calculated with the generalized gradient approximation functional HTCH407, about Fermi energy. Then, one-shot GW (G 0 W 0 ) correction for precise computations of band structure is applied. Quasi-direct band gap of penta-graphene is obtained around 4.1-4.3eV by G 0 W 0 correction. Penta-graphene is a semiconductor and can be expected to have broad applications in future, especially in nanoelectronics and nanomechanics.

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In this paper, we theoretically study superconductivity in hydrogenated penta-graphene (HPG). HPG has thermodynamical, mechanical and structural stability. By decreasing the Fermi energy of HPG, both manually and p-doping, we get strong density of states at the Fermi level. Therefore, one could expect that decreasing the Fermi energy may increase the superconducting transition temperature similar to graphane. We predict the superconducting transition temperature ( T C ) about 90 K for B-doped HPG. This high superconducting transition temperature suggests that p-doped HPG could be a decent candidate for a nanoscale superconductor.