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

CLASSIFICATION:

• 60 New topics/Others
• 104 Carbon and related materials

Disclosure statement

No potential conflict of interest was reported by the authors.

Supplemental material

The supplemental material for this paper is available online at http://dx.doi.org/10.1080/14686996.2016.1219970.

Acknowledgements

We would like to thank the University of Qom for allowing us to use their computational center.

Notes

¹ m₀=$9.11\times {10}^{-31}$ kg (free electron mass)