Near-Perfect Spin Filtering and Negative Differential Resistance in an Fe(II)S Complex

Abbas, S, Weston, L, Cui, X, Ringer, S and Stampfl, C 2017, 'Near-Perfect Spin Filtering and Negative Differential Resistance in an Fe(II)S Complex', The Journal of Physical Chemistry Letters, vol. 8, no. 10, pp. 2189-2194.


Document type: Journal Article
Collection: Journal Articles

Title Near-Perfect Spin Filtering and Negative Differential Resistance in an Fe(II)S Complex
Author(s) Abbas, S
Weston, L
Cui, X
Ringer, S
Stampfl, C
Year 2017
Journal name The Journal of Physical Chemistry Letters
Volume number 8
Issue number 10
Start page 2189
End page 2194
Total pages 6
Publisher American Chemical Society
Abstract Density functional theory and nonequilibrium Green's function calculations have been used to explore spin-resolved transport through the high-spin state of an iron(II)sulfur single molecular magnet. Our results show that this molecule exhibits near-perfect spin filtering, where the spin-filtering efficiency is above 99%, as well as significant negative differential resistance centered at a low bias voltage. The rise in the spin-up conductivity up to the bias voltage of 0.4 V is dominated by a conductive lowest unoccupied molecular orbital, and this is accompanied by a slight increase in the magnetic moment of the Fe atom. The subsequent drop in the spin-up conductivity is because the conductive channel moves to the highest occupied molecular orbital, which has a lower conductance contribution. This is accompanied by a drop in the magnetic moment of the Fe atom. These two exceptional properties, and the fact that the onset of negative differential resistance occurs at low bias voltage, suggests the potential of the molecule in nanoelectronic and nanospintronic applications.
Subject Electronic and Magnetic Properties of Condensed Matter; Superconductivity
Radiation and Matter
Quantum Chemistry
Keyword(s) Single-Molecule Magnets
Iron-Sulfur Clusters
Spintronics
Magnetization
Electronics
DOI - identifier 10.1021/acs.jpclett.7b00551
Copyright notice © 2017 American Chemical Society
ISSN 1948-7185
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