Based on first-principles calculations, the process of grapheneoxidation in ozone under ultraviolet light is explored by studying the effects of O(3P) on the structural and electronic properties of a graphene sheet. On initial absorption of O(3P), 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.
ASJC Scopus subject areas
- Physics and Astronomy (miscellaneous)