A theoretical study of spin-polarized transport properties of planar four-coordinate Fe complexes

We present a first-principles study of the spin-polarized transport properties of three planar four-coordinate Fe complexes with different noninnocent ligands sandwiched between two armchair (5,5) single-walled carbon nanotube (SWCNT) electrodes. Theoretical results clearly reveal that the current o...

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Bibliographic Details
Main Authors: Huang, Jing, Wang, Weiyi, Yang, Shangfeng, Su, Haibin, Li, Qunxiang, Yang, Jinlong
Other Authors: School of Materials Science & Engineering
Format: Article
Language:English
Published: 2013
Online Access:https://hdl.handle.net/10356/96121
http://hdl.handle.net/10220/10810
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Institution: Nanyang Technological University
Language: English
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Summary:We present a first-principles study of the spin-polarized transport properties of three planar four-coordinate Fe complexes with different noninnocent ligands sandwiched between two armchair (5,5) single-walled carbon nanotube (SWCNT) electrodes. Theoretical results clearly reveal that the current of the spin-up electrons through three examined molecular junctions is significant larger than that of the spin-down electrons. The low bias conductance is determined by the tail of transmission peak coming from the perturbed lowest unoccupied molecular orbital of the spin-up electrons. The high spin-filter efficiencies (up to 99.0%) are predicted for three planar four-coordinate Fe complexes coupled to SWCNTs.