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Applied Physics Letters / Volume 100 / Issue 5 / ORGANIC ELECTRONICS AND PHOTONICS
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Appl. Phys. Lett. 100, 053303 (2012); http://dx.doi.org/10.1063/1.3680590 (4 pages)

Spin transport in poly(metalarenylsilane)

Yukihito Matsuura

Department of Chemical Engineering, Nara National College of Technology, 22 Yatacho, Yamato-Koriyama, Nara 639-1080, Japan

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(Received 18 November 2011; accepted 7 January 2012; published online 31 January 2012)

We focused on the spin transport properties of polymers containing ferrocene and the related transition-metal-benzene sandwich compound (metal = Cr and V) with a silicon bridge such as poly(ferrocenylsilane) and poly(metalarenylsilane). As a model system, a sulfur-substituted oligomer was put on gold electrodes via the sulfur-gold interaction. Spin transport between the two gold electrodes was calculated using a non-equilibrium Green’s function formalism and density functional theory. We have found that the oligomer containing Cr or V atoms exhibited an almost perfect spin filter behavior in which all the 3dz2 orbitals contributed to the electron transport.

© 2012 American Institute of Physics

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KEYWORDS and PACS

Keywords

band structure, density functional theory, Green's function methods, polymers, spin polarised transport

PACS

  • 71.20.Rv

    Polymers and organic compounds

  • 72.25.-b

    Spin polarized transport

  • 72.80.Le

    Polymers; organic compounds (including organic semiconductors)

  • 71.15.Mb

    Density functional theory, local density approximation, gradient and other corrections

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3680590

PUBLICATION DATA

ISSN

0003-6951 (print)  
1077-3118 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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Figures (4) Tables (2)

Figures (click on thumbnails to view enlargements)

FIG.1
Chemical structures of (a) polymer, (b) dimer, and (c) trimer of Fe (m = 0), Cr, and V (m = 1). (d) Configuration of the oligomer between the two gold electrodes. We constructed a scattering region that included the oligomer (molecular region) and the three gold layers with a lateral (4 × 4) supercell as part of the electrodes. The default value of 2.88 Å in the program package was chosen as the bond length of the Au–Au bond of the face-centred cubic Au crystal. The oligomers were attached to the left and right Au(111) surfaces of the three gold layers.

FIG.1 Download High Resolution Image (.zip file) | Export Figure to PowerPoint

FIG.2
DOS plots of polymers of (a) Fe, (b) Cr, and (c) V, which were calculated from the band structures. The straight line and the dotted line indicate the total DOS and the PDOS for 3d orbitals of the transition-metal atoms. The upper panel of the plot is for the spin-up states and the lower panel is for the spin-down states.

FIG.2 Download High Resolution Image (.zip file) | Export Figure to PowerPoint

FIG.3
Transmission spectra of dimers of (a) Fe, (b) Cr, and (c) V between two gold electrodes. The dotted lines indicate the energy levels of the MPSH around the Fermi level. DOS for dimers of (d) Fe, (e) Cr, and (f) V between two gold electrodes. The straight line and the dotted line indicate the total DOS and the PDOS for 3d orbitals of the transition-metal atoms. The peaks in the TDOS indicated by the arrow primarily depend on S atoms. The upper panel of the plot is for the spin-up states and the lower panel is for the spin-down states.

FIG.3 Download High Resolution Image (.zip file) | Export Figure to PowerPoint

FIG.4
Transmission spectra of trimers of (a) Fe, (b) Cr, and (c) V between two gold electrodes. The dotted lines indicate the energy levels of the MPSH around the Fermi level. The upper panel of the plot is for the spin-up states and the lower panel is for the spin-down states.

FIG.4 Download High Resolution Image (.zip file) | Export Figure to PowerPoint

Tables

Table I. The Mulliken population of the polymer, dimmers, and trimers of Fe, Cr, and V.

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Table II. The conductance and SFE of the dimers and trimers of Fe, Cr, and V between the two gold electrodes.

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