Abstract
Based on first-principles calculations, the process of graphene oxidation in ozone under ultraviolet light is explored by studying the effects of O(P-3) on the structural and electronic properties of a graphene sheet. On initial absorption of O(P-3), an epoxy group is formed on the graphene sheet and the Dirac cone is shifted away from the Brillouin zone corners without carrier doping. When the oxidation progresses, an adjacent C-C bond is broken, a vacancy is formed, and CO and/or CO2 molecules are released. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4746261]