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Issue 19, 2018
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Effects of acceptor doping on a metalorganic switch: DFT vs. model analysis

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Abstract

We 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 ICl2 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 IV dependence shows a manifestation of spin filtering and a voltage-induced multistable behavior that can have several applications in nanoscale electronic devices.

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

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Publication details

The article was received on 26 Feb 2018, accepted on 23 Apr 2018 and first published on 26 Apr 2018


Article type: Paper
DOI: 10.1039/C8CP01283K
Citation: Phys. Chem. Chem. Phys., 2018,20, 13588-13597
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    Effects of acceptor doping on a metalorganic switch: DFT vs. model analysis

    T. Ślusarski, T. Kostyrko and V. M. García-Suárez, Phys. Chem. Chem. Phys., 2018, 20, 13588
    DOI: 10.1039/C8CP01283K

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