A comparative density functional theory study of oxygen doping versus adsorption on graphene to tune its band gap

Graphene, having a perfect two-dimensional crystal structure, has many excellent features such as a high specific surface area, and extraordinary electrical, thermal and mechanical properties. However, its usage in electronic devices is possible only if band gap of desired value is induced in this gapless semi-metal. Therefore, first principle calculations have been carried out to investigate the role of oxygen (O) doping versus adsorption and, the impurity concentration and coverage to induce band gap in graphene employing PBE at GGA level. The band gap is induced owing to production of vacancies, dissociative adsorption of oxygen, subsituational doping and pre-dissociated oxygen adsorption. It is interesting to note that band gap is introduced by both the processes of doping and adsorption of O. The oxygen doping leads to induction of two energy gaps, smaller in value above and larger below the Fermi level; while adsorption irrespective of adsorption configuration produces single direct gap. Increase both in concentration and coverage leads to enhance band gap value maximum being 1.85 eV in case of hexagonal doping of 12.5% concentration with an exception in adsorption case. The results allow us to conclude that adsorption is as useful as doping to tune the band gap in graphene enabling its applications in designing high performance electronic devices.