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

Literature Information

Publication Date 2014-04-15
DOI 10.1039/C4CP00390J
Impact Factor 3.676
Authors

X. F. Yang, Y. S. Liu, X. Zhang, L. P. Zhou, X. F. Wang, F. Chi, J. F. Feng


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Abstract

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.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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