Tunable electro-optical properties of doped chiral graphene nanoribbons

The electro-optical properties of doped chiral graphene nanoribbons are investigated using first principles calculations. O-atoms on edges enhance edge reconstruction with strong C=C bonds that increase the binding energy while at the surface they break some surface bonds and decreases the binding energy. The energy gap in the former increases to 2.08 eV due to the passivation of edge electrons, while in the latter it becomes 0.07 eV. Electric field provides additional manipulation, for instance Y-field produces oscillation/decrease of the electronic and optical energy gap between the edge/surface states in undoped/O-B-O doped chiral nanoribbons.

Automated summary

In this study, the electro-optical properties of doped chiral graphene nanoribbons were investigated using first principles calculations. It was found that O-atoms on edges can enhance edge reconstruction and change the energy gap. Additionally, the introduction of an electric field can manipulate the electronic and optical energy gaps in these nanoribbons.