The electronic properties of graphene oxides enriched by strong chemical bonding are investigated using first-principles calculations. They are very sensitive to the changes in the number of graphene layers, stacking configuration, and distribution of oxygen. The feature-rich electronic structures exhibit destruction or distortion of the Dirac cone, opening of a band gap, anisotropic energy dispersions, O- and (C,O)-dominated energy dispersions, and extra critical points. All of 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) has 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 orbital hybridizations in O-O, C-O and C-C bonds, being responsible for the diversified properties.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry