The impact of Fe atom on the spin-filter and spin thermoelectric properties of Au-Fe@C(20)-Au monomer and dimer systems

Based on density functional theory and non-equilibrium Green’s function formalism, we explore the effect of Fe atom in Au-Fe@C(20)-Au monomer and dimer systems in comparison with the C(20) fullerene molecular junctions. We calculate the spin-dependent transmission coefficient, spin polarization and also their spin thermoelectric coefficients to investigate magnetic properties in the system. Our results indicate that the presence of Fe atoms enhances substantially the spin-filter and increases the spin figure of merit in the dimer system. We suggest that the Au-(Fe@C(20))(2)-Au system is a suitable junction for designing spin-filtering and spin thermoelectric devices and eventually it is a good candidate for spintronic applications.