Gate-tunable high tunneling magnetoresistance induced by hybrid interface states in Ni-electrode single-molecule junctions

Abstract

Based on the density functional theory and non-equilibrium Green's function method, the modulation effects of gate voltage on the spin transport properties of Ni/triphenylene/Ni single-molecule junctions are investigated. The plane-, platform-, and tip-shaped electrode configurations are considered in the calculations. The numerical results show that the electrode configuration and gate voltage significantly influence the hybrid interface states (HIS) and further the spin transport properties of the molecular junctions. The molecular junctions with plane- and platform-shaped electrode configurations show weak spin polarization (SP) and tunneling magnetoresistance (TMR). Still, they exhibit excellent field effect transistor behaviors with the modulation of the gate voltage. Due to the delocalized spin-down HIS located at the Fermi level, the molecular junction with tip-shaped electrode configuration presents high and controllable SP and TMR behaviors through the gate voltage modulation. The calculations demonstrate that high spin-polarized HIS located at the Fermi level are extremely significant for the generation of excellent spin transport properties in molecular junctions composed of non-magnetic molecule and magnetic electrodes.