Density functional theory investigation of negative differential resistance and efficient spin filtering in niobium-doped armchair graphene nanoribbons.

Using density functional theory calculations in combination with a non-equilibrium Green's function method, we explore the transport properties of a niobium-doped (∼3.57%) armchair graphene nanoribbon of dimer length 7 in a two-terminal device configuration. The band structure of the supercell with niobium atoms showed spin splitting near the Fermi level. The spin-dependent transport properties and spin-resolved band structure of electrodes with applied bias values were calculated to understand the spin filter and the negative differential resistance (NDR) effect. The spin filter efficiency of the device was found to be more than 95% in the applied voltage range of 0.15 V to 0.5 V for the antiparallel configuration, and the device is suitable as an efficient spin filter at room temperature. The parallel configuration has a higher range, 0 V to 0.5 V, with an efficiency more than 70%. The peak-to-valley ratios in the parallel configuration for spin-up and spin-down currents were 4.5 and 17.8, respectively, while in the antiparallel configuration, the values were 4.57 and 37.5, respectively. The combined NDR characteristic showed figure of merit with a peak current density of ∼6 mA μm and a PVR of ∼4.6, useful for logical application. Our findings open a new way to produce multifunctional spintronic devices based on niobium-doped armchair graphene nanoribbons.