Electronic and optical properties of reduced graphene oxide

Abstract

Controlled reduction of graphene oxide is an alternative and promising method to tune the electronic and optically active energy gap of this two-dimensional material in the energy range of the visible light spectrum. By means of ab initio calculations, based on hybrid density functional theory, that combine the Hartree-Fock method with the generalized gradient approximation (GGA), we investigated the electronic, optical, and radiative recombination properties of partially reduced graphene oxide, modelled as small islands of pristine graphene formed in an infinite sheet of graphene oxide. We predict that tuning of optically active gaps, in the wide range from similar to 6.5 eV to similar to 0.25 eV, followed by the electron radiative transition times in the range from ns to mu s, can be effected by controlling the level of oxidization.