Effect of Graphene/TiO2 (001) Interface on Threshold Voltage and Nonlinearity

In this work, the threshold voltage ([Formula: see text]) and nonlinearity (NL) of Graphene (Gra)/TiO 2 /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 TiO 2 slab and Gra/TiO 2 /Gra heterojunction. The NL of Gra/TiO 2 /Gra heterojunction is stronger than that of the TiO 2 slab. The [Formula: see text] of the resistive transition of the heterojunction is larger than that of the TiO 2 slab. The tunneling probabilities and the Mulliken atomic population at the Gra/TiO 2 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/TiO 2 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 TiO 2 slab due to the presence of the interface barrier. This work provides guidance and reference for design and optimization of TiO 2 -based selectors.