A high-spin organic diradical as a spin filter

Here, in this work we have designed a molecular bridge structure which can be used as a spin filter where the prototypical highly ferromagnetic m-phenylene connected bis(aminoxyl) diradical is used as a bridging fragment between two semi-infinitely widened gold (Au) electrodes along the [100] direction. A state-of-the-art non-equilibrium Green function's (NEGF) method coupled with the density functional theory (DFT) was carried out on this two-probe molecular bridge system to understand its electrical spin transport characteristics. The spin current at various bias voltages from 0.00 V to 4.00 V at intervals of 0.20 V for this Au-diradical-Au molecular junction is evaluated. We also quantify the bias-dependent spin injection coefficients (BDSIC) at different bias voltages and also the spin-filter efficiency at equilibrium, i.e., at zero bias voltage. Also plots of BDSIC vs. voltage, the up- and down-spin current vs. voltage (I-V) curves, and density of states (DOS) at zero bias voltage are evaluated.