Spin-Controlled Conductivity in a Thiophene-Functionalized Iron-Bis(dicarbollide)

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• 作者：Benjamin Beach ; Dustin Sauriol ; Pedro Derosa
• 关键词：Carborane cages ; molecular electronics ; spintronics ; magnetic materials ; DFT ; NEGF
• 刊名：Journal of Electronic Materials
• 出版年：2016
• 出版时间：April 2016
• 年：2016
• 卷：45
• 期：4
• 页码：2150-2159
• 全文大小：3,169 KB
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• 作者单位：Benjamin Beach (1)
  Dustin Sauriol (2)
  Pedro Derosa (1) (3)
  
  1. Institute for Micromanufacturing/Physics, Louisiana Tech University, Ruston, LA, 71272, USA
  2. Institute of Technology, West Virginia University, West Virginia, 25136, USA
  3. Department of Mathematics and Physics, Grambling State University, Grambling, LA, 71245, USA
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Optical and Electronic Materials
  Characterization and Evaluation Materials
  Electronics, Microelectronics and Instrumentation
  Solid State Physics and Spectroscopy
  
• 出版者：Springer Boston
• ISSN：1543-186X

文摘

The relationship between spin state and conductivity is studied for a thiophene-functionalized iron(III)-bis(dicarbollide) with one or two thiophenes at each end of the cage. Iron has a high ground state spin that can be adjusted by external electromagnetic fields to produce different magnetic states. The hypothesis explored here is that changes in the spin state of these Fe-containing molecules can lead to significant changes in molecular conductivity. Two examples of the possible application of such spin-dependent conductivity are its use as a molecular switch, the basic building block in digital logic, or as a memory bit. The molecules were first optimized using the Becke-3 Lee–Yang–Parr functional (B3LYP) with the 6-31G(d) basis set. A relaxed molecular geometry at each spin state was then placed between gold electrodes to conduct spin-polarized electron transport calculations with the density functional theory/non-equilibrium Green’s functions formalism. The revised Perdew–Burke–Ernzerhf solids exchange–correlation functional (PBES) with double zeta polarized basis set was used. The result of these calculations show that the conductivity increases with the spin state. The cage structure is shown to exhibit fully delocalized molecular orbitals (MOs) appropriate for high conductivity and thus, in this system, the conductivity depends on the position of the MOs relative to the Fermi level. Minority spins are responsible for the conductivity of the doublet spin state while majority spins dominate for the quartet and sextet spin states as they are found closer to the Fermi level when they are occupied. Energy calculations predict a difference in energy between the more and the less conductive spin states (sextet and doublet respectively) that is 15–20 times greater than the thermal energy, which would imply stability at room temperature; however, the energy difference is sufficiently small that transitions between spin states can be induced.