Abstract:
We perform first principles density functional calculations to study the stability, structural and electronic
properties of pentaheptite graphene and boronitrene derivatives. These systems are comprised of an
infinite array of symmetrically paired pentagon and heptagon rings created by applying the Stone Wales
transformation over infinite mono-layer graphene and boronitrene. Using the generalized gradient
approximation (GGA) and the projector augmented wave (PAW) method, we predict that pentaheptite
graphene is metallic and metastable with energy of 0.24 eV/atom above pristine graphene. We deduce
that pentaheptite boronitrene is less stable due to the formation of unfavorable B–B and N–N bonds.
Our results reveal a significant reduction in the electronic band gap for pentaheptite boronitrene in
comparison to pristine boronitrene. Furthermore, we demonstrate that the adsorption of atomic hydrogen
on pentaheptite graphene stabilizes the structure and opens a wide band gap of 3.78 eV.
