Graphene-based materials have opened up a new class of materials with novel electronic, optical, and mechanical properties. It is reported that graphene oxides (GOs) with different oxygen contents can be produced simply by controlling oxidation times. Graphene as individual sheets and other graphene oxides with specific oxygen to carbon ratios can also be derived from various exfoliated graphene oxides by chemical reduction with various reducing agents. Such controlled oxidations and reductions can provide tunability of the electronic properties ranging from zero-band gap graphene via complete removal of the C-O bonds to large band gap insulators via complete saturation of C-O bonds. Mechanical properties can also be modulated by such processes. In this talk, a detailed and systematic theoretical investigation on the effect of oxygen adsorption on graphene will be presented. We have used first-principles density functional theory and Gaussian type orbitals within the framework of periodic boundary conditions. Oxidation dependant transition of epoxy-type GOs to ether-like GOs, energetics, and calculated electronic properties such as band gaps and work functions of the stable structures will be presented and discussed.

Oxygen driven formation of nanostructured graphene oxides, their stability and electronic properties

239th National Meeting (2010)

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