Silicon-containing multidecker organometallic complexes and nanowires: A density functional theory study

Guiling Zhang, Rulong Zhou, Yi Gao, Xiao Cheng Zeng

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

Silicon-containing multidecker organometallic complexes and nanowires, Cr n(SiBz) m and V n(SiBz) m (SiBz = 1,3,5-silicon-substituted benzene), are predicted to possess novel electronic, magnetic, and electron transport properties by using density functional theory and nonequilibrium Greens function calculations. The multidecker complexes and nanowires are stabilized by the strong Cr-Si and V-Si interaction. It is found that the Cr n(Bz) m nanowire exhibits an antiferromagnetic ground state, while the V n(SiBz) m nanowire exhibits properties of a diluted magnetic semiconductor, contrary to the known quasi-half-metallic properties of the carbon analogue, V n(Bz) m complexes and nanowires. Between two metal electrodes, the finite-size V 3(SiBz) 4 complex not only possesses higher conductivity than Cr 3(SiBz) 4 but also exhibits a distinctive feature of negative differential resistance (NDR). In general, the minority spin channel of V 3(SiBz) 4 is the main transport channel at a relatively low voltage bias (<1.4 V), whereas under a relatively high bias (>1.6 V), both the majority and minority spin channels of V 3(SiBz) 4 become the main channel for electron transport. For the [V(SiBz)] nanowire, however, the majority spin channel becomes the main channel for electron transport.

Original languageEnglish (US)
Pages (from-to)151-156
Number of pages6
JournalJournal of Physical Chemistry Letters
Volume3
Issue number2
DOIs
StatePublished - Jan 19 2012

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Organometallics
Silicon
Nanowires
Density functional theory
nanowires
density functional theory
silicon
minorities
Electron transport properties
electrons
Bias voltage
Benzene
Green's function
low voltage
Ground state
Green's functions
Carbon
transport properties
Metals
benzene

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

Cite this

Silicon-containing multidecker organometallic complexes and nanowires : A density functional theory study. / Zhang, Guiling; Zhou, Rulong; Gao, Yi; Zeng, Xiao Cheng.

In: Journal of Physical Chemistry Letters, Vol. 3, No. 2, 19.01.2012, p. 151-156.

Research output: Contribution to journalArticle

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