First-principles calculation of the electronic and optical properties of a new two-dimensional carbon allotrope: tetra-penta-octagonal graphene

摘要

A novel sp(2) hybridized planar 2D carbon allotrope consisting of tetra, penta and octagonal (TPO) rings is proposed in this work. Its thermodynamic stability is confirmed by molecular dynamics in the canonical ensemble at 600 K and the analysis shows that it can also remain stable at 1000 K. The mechanical stability of this material has been estimated by the Born-Huang criterion. Its in-plane stiffness constants are found to be 85% of that of graphene ensuring its high strength quality. The investigation of the electronic properties reveals that the material is metallic in nature with a Dirac cone at 3.7 eV above its Fermi level at an asymmetric position in the conduction band. The study of its optical property for parallel and perpendicular polarization yields the absence of any plasma frequency. Besides, its absorption is mostly spread within 10-20 eV. Further electrical transport study shows negative differential resistance (NDR) above 3.5 V for one nano device. Nano ribbons made out of a TPO-graphene sheet exhibit metallic character. When the porous sheet of TPO-graphene is exposed to Li and S atoms, it is found that the Li atoms pass through the pores unlike the S atoms owing to the less barrier energy compared to S atoms. Substitutional doping with boron and nitrogen at different sites of TPO-graphene showed splitting of the Dirac feature. Also suitable B and N doping brings about semiconducting properties with tunability in band gap with a maximum band gap of 1.09 eV for an isoelectronic structure. All these theoretical predictions might trigger further new avenues involving this novel TPO graphene.