Perfect spin filtering and large spin thermoelectric effects in organic transition-metal molecular junctions

We present ab initio studies of spin-polarized transport properties and thermospin effects in cyclopentadienyl-iron molecular junctions. It is found that the spin-up transmission coefficient at the Fermi level shows an odd-even oscillating behaviour, while the spin-down transmission coefficient has an exponential decay with the molecule length. The spin polarization at the Fermi level rapidly tends toward a saturation value close to 100% with the molecule length. This is ascribed to the existence of different orbital states for different spin components at the Fermi level. In addition, we find that the spin-up Seebeck coefficient oscillates between positive and negative values, while the spin-down Seebeck coefficient always has a positive value and monotonically increases with the molecule length. Therefore in some cases, the spin Seebeck coefficient is even larger than the corresponding charge Seebeck effect. Finally, we also provide a possibility of utilizing cyclopentadienyl-iron molecular junctions to achieve the pure spin current without an accompanying charge current at about room temperature.