G and GO interaction into TiO2 (010) anatase and its influence on the bandgap: DFT Study

In this work, density functional theory (DFT) calculations were used to investigate the effect of graphene (G) and graphene oxide (GO) on the electronic properties of TiO
2
. Initially, a bandgap of 3.23 eV was determined for pure anatase TiO
2
layers. Subsequently, with the incorporation of G and GO, a possible hybridization effect of the electron states at the interface was observed, leading to the formation of new intermediate energy bands not originally found in TiO
2
. This condition causes the bandgap of the hybrid material to be reduced. Our calculations further showed how both structures interact with the TiO
2
surface, providing valuable information that offers opportunities to optimize the interfaces and improve the performance of these materials in various applications.