Analysis of energy gap opening in graphene oxide

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Lundie, M ; Šljivančanin, Ž ; Tomic, S

The utilisation of graphene structures as photonics materials mandates that an optically active electronic energy gap be formed. Opening of a gap in graphene has been demonstrated by functionalisation with H, F, or O atoms, while experimental observations of graphene oxide have hinted at interesting optical properties, with the potential for absorption of visible light. As such, our analysis is focused on O functionalisation of graphene. We present results from extensive ab initio and hybrid DFT calculations, demonstrating the creation of an optically active gap.
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