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Organic Spintronics: A Theoretical Investigation of a Graphene-Porphyrin Based Nanodevice

National Research Council of Italy, Institute of Chemical Science and Technologies “Giulio Natta”, 20133 Milano, Italy
Author to whom correspondence should be addressed.
Current address: L.S.S. “A. Volta”, 20124 Milano, Italy.
Magnetochemistry 2020, 6(2), 27;
Received: 1 May 2020 / Revised: 10 June 2020 / Accepted: 15 June 2020 / Published: 18 June 2020
(This article belongs to the Section Spintronics)
Spintronics is one of the most exciting applications of graphene-based devices. In this work Density Functional Theory is used to study a nanojunction consisting of two semi-infinite graphene electrodes contacted with an iron-porphyrin (FeP) molecule, which plays the role of spin filter for the incoming unpolarized electrons. The graphene-FeP contact closely resembles the recently synthesized porphyrin-decorated graphene [He et al., Nat. Chem. 2017, 9, 33–38]. The analysis of the spectral properties of the system shows a variation of the orbital occupancy with respect to the isolated FeP molecule and an hybridization with the delocalized states of the substrate, while the overall magnetic moment remains unchanged. Doping the electrodes with boron or nitrogen atoms induces a relevant rearrangement in the electronic structure of the junction. Upon B doping the current becomes significantly spin polarized, while N doping induces a marked Negative Differential Resistivity effect. We have also investigated the possible exploitation of the FeP junction as a gas sensor device. We demonstrate that the interaction of CO and O2 molecules with the Fe atom, while being strong enough to be stable at room temperature (2.0 eV and 1.1 eV, respectively), induces only minor effects on the electronic properties of the junction. Interestingly, a quenching of the spin polarization of the current is observed in the B-doped system. View Full-Text
Keywords: spintronics; spin polarization; electron transport; molecular nanojunction; graphene spintronics; spin polarization; electron transport; molecular nanojunction; graphene
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MDPI and ACS Style

del Castillo, E.; Cargnoni, F.; Soave, R.; Trioni, M.I. Organic Spintronics: A Theoretical Investigation of a Graphene-Porphyrin Based Nanodevice. Magnetochemistry 2020, 6, 27.

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