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Title

Effects of acceptor doping on a metalorganic switch: DFT: vs. model analysis

AuthorsŚlusarski, Tomasz; Kostyrko, Tomasz; García-Suárez, Víctor M.
Issue Date2018
PublisherRoyal Society of Chemistry (Great Britain)
CitationPhysical Chemistry Chemical Physics 20(19): 13588-13597 (2018)
AbstractWe propose a molecular switch based on copper dioxolene molecules with valence tautomeric properties. We study the system using density functional theory and a model Hamiltonian that can properly account for electronic correlations in these complex molecular systems. We compute the transport properties of the junction with a Cu-dioxolene unit sandwiched between gold electrodes and analyze its dependence on the valence tautomeric state of the molecule. We also study the effects of doping with ICl acceptor molecules on the magnetic and electronic features of the device. We find that in the absence of dopants, the Cu-dioxolene unit is weakly charged in a S = 1/2 spin state. However, the acceptors increase the charge state of the molecule and make possible a transition between the high-spin (S = 1) triplet and the low-spin (S = 0) singlet. The I-V dependence shows a manifestation of spin filtering and a voltage-induced multistable behavior that can have several applications in nanoscale electronic devices.
Publisher version (URL)https://doi.org/10.1039/C8CP01283K
URIhttp://hdl.handle.net/10261/173616
Identifiersdoi: 10.1039/C8CP01283K
issn: 1463-9076
e-issn: 1463-9084
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