Studying the electronic and phononic structure of penta-graphane

Abstract

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.

Keywords

• penta-graphane
• density functional theory
• g0w0 approximation
• band gap
• phonon structure
• specific heat capacity