Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 16, Issue 23, Pages 11349-11355Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp00390j
Keywords
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Funding
- National Natural Science Foundation of China (NSFC) [11347021, 11247028, 61306122, 61274101, 91121021]
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We present ab initio studies of spin-polarized transport properties and thermospin effects in cyclopentadienyliron 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.
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