Epoxy-Carbonyl Conformation of Graphene Oxides

The structural, electronic, and vibrational properties of graphene oxide are studied by employing a particle swarm optimization search along with density functional theory calculations. We report a novel low-energy semiconducting configuration for the C₂O phase of graphene oxide that consists of a combination of 1,2 and 1,3-epoxides as well as carbonyl functional groups running along the armchair direction. A detailed analysis of the corrugation and bonding reveals unique features of the new conformation in conformity with experimental observations. Our findings shed light on structural and electronic characteristics that are essential for future improvement of graphene-based nanodevices.