In this work, the threshold voltage ([Formula: see text]) and nonlinearity (NL) of Graphene (Gra)/TiO2/Gra heterojunction were studied. First, the density functional tight binding (DFTB[Formula: see text]) and much more dynamics were used to investigate the IV curves and the resistive switching properties of TiO2 slab and Gra/TiO2/Gra heterojunction. The NL of Gra/TiO2/Gra heterojunction is stronger than that of the TiO2 slab. The [Formula: see text] of the resistive transition of the heterojunction is larger than that of the TiO2 slab. The tunneling probabilities and the Mulliken atomic population at the Gra/TiO2 interface under different electric fields were calculated by the Cambridge sequential total energy package (CASTEP). Results showed that both the parameters evidently increased under a certain numerical electric field. Finally, the movement of atom in the electric field and the change in the chemical bond were simulated by DFTB[Formula: see text] module. The effect of the Gra/TiO2 interface on [Formula: see text] and NL was further illustrated. Postponed [Formula: see text] and improved NL were found at the heterojunction relative to the TiO2 slab due to the presence of the interface barrier. This work provides guidance and reference for design and optimization of TiO2-based selectors.
