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.
Highlights
Carbon is interesting for scientists because of its benign environmental properties and its abundance in the nature
We study the phonon dispersion and the phonon density of states for penta-graphane using density functional theory (DFT)-generalized gradient approximation (GGA) (RPBE) calculation in the framework of the pseudopotential approach
This structure is depicted in Figure 1(a); the unit cell of the penta-graphane is shown with dashed line
Summary
Carbon is interesting for scientists because of its benign environmental properties and its abundance in the nature. Carbon atoms are densely packed into a two-dimensional honeycomb crystal lattice.[5] It is a semimetal, with zero band gap [6] and is considered to be a super-material for its unique properties. The band gap of penta-graphene was calculated as 4.1–4.3 eV using the G0W0 approximation.[16] Penta-graphene is meta-s table and has unique properties, making it an interesting topic to study; it has not yet been synthesized. We study the properties of hydrogenated penta-graphene. The sp bonded carbons have got an extra electron, so we can hydrogenate penta-graphene. We study the thermodynamic and mechanical stability of penta-graphane and we use density functional theory (DFT) and G0W0 approximation for determining the electronic structure and properties of penta-graphane. We compare the heat capacity of penta-graphene and penta-graphane
Sign-in/Register to view highlights & summary Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
