Electronic structure, transport, and collective effects in molecular layered systems
The great potential of organic heterostructures for organic device applications is exemplified by the targeted engineering of the electronic properties of phthalocyanine-based systems. The transport properties of two different phthalocyanine systems, a pure copper phthalocyanine (CoPc) and a flourin...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Beilstein-Institut
2017-10-01
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| Series: | Beilstein Journal of Nanotechnology |
| Subjects: | |
| Online Access: | https://doi.org/10.3762/bjnano.8.209 |
| _version_ | 1819064811756978176 |
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| author | Torsten Hahn Tim Ludwig Carsten Timm Jens Kortus |
| author_facet | Torsten Hahn Tim Ludwig Carsten Timm Jens Kortus |
| author_sort | Torsten Hahn |
| collection | DOAJ |
| description | The great potential of organic heterostructures for organic device applications is exemplified by the targeted engineering of the electronic properties of phthalocyanine-based systems. The transport properties of two different phthalocyanine systems, a pure copper phthalocyanine (CoPc) and a flourinated copper phthalocyanine–manganese phthalocyanine (F16CoPc/MnPc) heterostructure, are investigated by means of density functional theory (DFT) and the non-equilibrium Green’s function (NEGF) approach. Furthermore, a master-equation-based approach is used to include electronic correlations beyond the mean-field-type approximation of DFT. We describe the essential theoretical tools to obtain the parameters needed for the master equation from DFT results. Finally, an interacting molecular monolayer is considered within a master-equation approach. |
| first_indexed | 2024-12-21T15:36:30Z |
| format | Article |
| id | doaj.art-667821a8f06142728952bfc02bb7492d |
| institution | Directory Open Access Journal |
| issn | 2190-4286 |
| language | English |
| last_indexed | 2024-12-21T15:36:30Z |
| publishDate | 2017-10-01 |
| publisher | Beilstein-Institut |
| record_format | Article |
| series | Beilstein Journal of Nanotechnology |
| spelling | doaj.art-667821a8f06142728952bfc02bb7492d2022-12-21T18:58:37ZengBeilstein-InstitutBeilstein Journal of Nanotechnology2190-42862017-10-01812094210510.3762/bjnano.8.2092190-4286-8-209Electronic structure, transport, and collective effects in molecular layered systemsTorsten Hahn0Tim Ludwig1Carsten Timm2Jens Kortus3Institute of Theoretical Physics, TU Freiberg, Leipziger Str. 23, D-09599 Freiberg, GermanyInstitute of Theoretical Physics, Technische Universität Dresden, 01062 Dresden, GermanyInstitute of Theoretical Physics, Technische Universität Dresden, 01062 Dresden, GermanyInstitute of Theoretical Physics, TU Freiberg, Leipziger Str. 23, D-09599 Freiberg, GermanyThe great potential of organic heterostructures for organic device applications is exemplified by the targeted engineering of the electronic properties of phthalocyanine-based systems. The transport properties of two different phthalocyanine systems, a pure copper phthalocyanine (CoPc) and a flourinated copper phthalocyanine–manganese phthalocyanine (F16CoPc/MnPc) heterostructure, are investigated by means of density functional theory (DFT) and the non-equilibrium Green’s function (NEGF) approach. Furthermore, a master-equation-based approach is used to include electronic correlations beyond the mean-field-type approximation of DFT. We describe the essential theoretical tools to obtain the parameters needed for the master equation from DFT results. Finally, an interacting molecular monolayer is considered within a master-equation approach.https://doi.org/10.3762/bjnano.8.209electron correlationelectronic structurequantum transportspin transport |
| spellingShingle | Torsten Hahn Tim Ludwig Carsten Timm Jens Kortus Electronic structure, transport, and collective effects in molecular layered systems Beilstein Journal of Nanotechnology electron correlation electronic structure quantum transport spin transport |
| title | Electronic structure, transport, and collective effects in molecular layered systems |
| title_full | Electronic structure, transport, and collective effects in molecular layered systems |
| title_fullStr | Electronic structure, transport, and collective effects in molecular layered systems |
| title_full_unstemmed | Electronic structure, transport, and collective effects in molecular layered systems |
| title_short | Electronic structure, transport, and collective effects in molecular layered systems |
| title_sort | electronic structure transport and collective effects in molecular layered systems |
| topic | electron correlation electronic structure quantum transport spin transport |
| url | https://doi.org/10.3762/bjnano.8.209 |
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