Chemical Bondings Induced Rich Electronic Properties of Oxygen Absorbed Few-layer Graphenes

Abstract

Electronic properties of graphene oxides enriched by the strong chemical bondings are investigated using first-principle calculations. They are very sensitive to the changes in the number of graphene layer, stacking configuration, and distribution of oxygen. The feature-rich electronic structures exhibit the destruction or distortion of Dirac cone, opening of band gap, anisotropic energy dispersions, O- and (C,O)-dominated energy dispersions, and extra critical points. All the few-layer graphene oxides are semi-metals except for the semiconducting monolayer ones. For the former, the distorted Dirac-cone structures and the O-dominated energy bands near the Fermi level are revealed simultaneously. The orbital-projected density of states (DOS) have many special structures mainly coming from a composite energy band, the parabolic and partially flat ones. The DOS and spatial charge distributions clearly indicate the critical bondings in O-O, C-O and C-C bonds, being responsible for the diversified properties.