Jump to main content
Jump to site search


Spin-polarized transport properties in some transition metal dithiolene complexes

Author affiliations

Abstract

Spin filtering materials are of great current interest in part due to their applications in molecular electronics. In this study, we carried out a theoretical investigation on the charge transport properties of transition metal (TM) dithiolene complexes with TM = Ni, Fe and Mn by using non-equilibrium Green's function/density functional theory (NEGF-DFT) methods. The characteristics of current–voltage and spin-resolved transmission spectra pointed out that Ni complexes are non-polarized, while Fe and Mn complexes exhibit high polarization and can be regarded as excellent candidates for spin-filtering materials with high spin-filtering efficiency. These differences were rationalized on the basis of electron delocalization over the molecular junction of the partial distribution of α- and β-spin molecular projected self-consistent Hamiltonian (MPSH) orbitals, and also the first eigenchannels of molecular junctions.

Graphical abstract: Spin-polarized transport properties in some transition metal dithiolene complexes

Back to tab navigation

Supplementary files

Publication details

The article was received on 31 Aug 2017, accepted on 17 Nov 2017 and first published on 17 Nov 2017


Article type: Paper
DOI: 10.1039/C7CP05962K
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
  •   Request permissions

    Spin-polarized transport properties in some transition metal dithiolene complexes

    V. Thi Thu Huong, T. B. Tai, J. Jiang and M. T. Nguyen, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C7CP05962K

Search articles by author

Spotlight

Advertisements