Organic Spintronics: A Theoretical Investigation of a Graphene-Porphyrin Based Nanodevice
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 inco...
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| Format: | Article |
| Language: | English |
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MDPI AG
2020-06-01
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| Series: | Magnetochemistry |
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| Online Access: | https://www.mdpi.com/2312-7481/6/2/27 |
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| author | Elisabetta del Castillo Fausto Cargnoni Raffaella Soave Mario Italo Trioni |
| author_facet | Elisabetta del Castillo Fausto Cargnoni Raffaella Soave Mario Italo Trioni |
| author_sort | Elisabetta del Castillo |
| collection | DOAJ |
| description | 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., <i>Nat. Chem.</i> <b>2017</b>, <i>9</i>, 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 O<sub>2</sub> 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. |
| first_indexed | 2024-03-10T19:03:47Z |
| format | Article |
| id | doaj.art-042c5be37324420f895e6cae4256760c |
| institution | Directory Open Access Journal |
| issn | 2312-7481 |
| language | English |
| last_indexed | 2024-03-10T19:03:47Z |
| publishDate | 2020-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Magnetochemistry |
| spelling | doaj.art-042c5be37324420f895e6cae4256760c2023-11-20T04:15:14ZengMDPI AGMagnetochemistry2312-74812020-06-01622710.3390/magnetochemistry6020027Organic Spintronics: A Theoretical Investigation of a Graphene-Porphyrin Based NanodeviceElisabetta del Castillo0Fausto Cargnoni1Raffaella Soave2Mario Italo Trioni3National Research Council of Italy, Institute of Chemical Science and Technologies “Giulio Natta”, 20133 Milano, ItalyNational Research Council of Italy, Institute of Chemical Science and Technologies “Giulio Natta”, 20133 Milano, ItalyNational Research Council of Italy, Institute of Chemical Science and Technologies “Giulio Natta”, 20133 Milano, ItalyNational Research Council of Italy, Institute of Chemical Science and Technologies “Giulio Natta”, 20133 Milano, ItalySpintronics 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., <i>Nat. Chem.</i> <b>2017</b>, <i>9</i>, 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 O<sub>2</sub> 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.https://www.mdpi.com/2312-7481/6/2/27spintronicsspin polarizationelectron transportmolecular nanojunctiongraphene |
| spellingShingle | Elisabetta del Castillo Fausto Cargnoni Raffaella Soave Mario Italo Trioni Organic Spintronics: A Theoretical Investigation of a Graphene-Porphyrin Based Nanodevice Magnetochemistry spintronics spin polarization electron transport molecular nanojunction graphene |
| title | Organic Spintronics: A Theoretical Investigation of a Graphene-Porphyrin Based Nanodevice |
| title_full | Organic Spintronics: A Theoretical Investigation of a Graphene-Porphyrin Based Nanodevice |
| title_fullStr | Organic Spintronics: A Theoretical Investigation of a Graphene-Porphyrin Based Nanodevice |
| title_full_unstemmed | Organic Spintronics: A Theoretical Investigation of a Graphene-Porphyrin Based Nanodevice |
| title_short | Organic Spintronics: A Theoretical Investigation of a Graphene-Porphyrin Based Nanodevice |
| title_sort | organic spintronics a theoretical investigation of a graphene porphyrin based nanodevice |
| topic | spintronics spin polarization electron transport molecular nanojunction graphene |
| url | https://www.mdpi.com/2312-7481/6/2/27 |
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