Relationship between oxide coverage and optical response of graphene oxide structures

Graphene oxide (GO) is a novel material that offers wide basic and applied perspectives in science. In this study, it is presented the theoretical characterizations of different GO structures (5%, 9%, 13%) via DFT computational calculations, elucidating IR, UV-Vis absorption spectra and electronic transitions in the HOMO-LUMO boundary orbitals that allow us to explain the relationship between the electron density distribution on GO surface and its reaction mechanisms with nucleophilic and electrophilic molecules. The theoretical parameters were compared with experimentally obtained results for pyrolytic GO. These results suggest that GO is an attractive material to optoelectronics of sensors and devices.