Energy Level Alignment and Electron Transport Through Metal/Organic Contacts: From Interfaces to Molecular Electronics
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| Format: | Electronic eBook |
|---|---|
| Language: | English |
| Published: |
Berlin, Heidelberg
Springer Berlin Heidelberg
2013
|
| Series: | Springer Theses, Recognizing Outstanding Ph.D. Research
|
| Subjects: | |
| Online Access: | TUM01 UBT01 Volltext |
| Item Description: | Theoretical Foundation -- Further Developments in IDIS Model -- The IDIS Model at the Molecular Limit -- Results for Various Interfaces: C60, Benzene, TTF, TCNQ and Pentacene Over Au(111) In recent years, ever more electronic devices have started to exploit the advantages of organic semiconductors. The work reported in this thesis focuses on analyzing theoretically the energy level alignment of different metal/organic interfaces, necessary to tailor devices with good performance. Traditional methods based on density functional theory (DFT), are not appropriate for analyzing them because they underestimate the organic energy gap and fail to correctly describe the van der Waals forces.Since the size of these systems prohibits the use of more accurate methods, corrections to those DFT drawbacks are desirable. In this work a combination of a standard DFT calculation with the inclusion of the charging energy (U) of the molecule, calculated from first principles, is presented. Regarding the dispersion forces, incorrect long range interaction is substituted by a van der Waals potential. With these corrections, the C60, benzene, pentacene, TTF and TCNQ/Au(111) interfaces are analyzed, both for single molecules and for a monolayer. The results validate the induced density of interface states model. |
| Physical Description: | 1 Online-Ressource |
| ISBN: | 9783642309076 |
| DOI: | 10.1007/978-3-642-30907-6 |
Staff View
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| 500 | |a In recent years, ever more electronic devices have started to exploit the advantages of organic semiconductors. The work reported in this thesis focuses on analyzing theoretically the energy level alignment of different metal/organic interfaces, necessary to tailor devices with good performance. Traditional methods based on density functional theory (DFT), are not appropriate for analyzing them because they underestimate the organic energy gap and fail to correctly describe the van der Waals forces.Since the size of these systems prohibits the use of more accurate methods, corrections to those DFT drawbacks are desirable. In this work a combination of a standard DFT calculation with the inclusion of the charging energy (U) of the molecule, calculated from first principles, is presented. Regarding the dispersion forces, incorrect long range interaction is substituted by a van der Waals potential. With these corrections, the C60, benzene, pentacene, TTF and TCNQ/Au(111) interfaces are analyzed, both for single molecules and for a monolayer. The results validate the induced density of interface states model. | ||
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| id | DE-604.BV040751355 |
| illustrated | Not Illustrated |
| indexdate | 2024-07-10T00:33:09Z |
| institution | BVB |
| isbn | 9783642309076 |
| language | English |
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| series2 | Springer Theses, Recognizing Outstanding Ph.D. Research |
| spelling | Energy Level Alignment and Electron Transport Through Metal/Organic Contacts From Interfaces to Molecular Electronics by Enrique Abad Berlin, Heidelberg Springer Berlin Heidelberg 2013 1 Online-Ressource txt rdacontent c rdamedia cr rdacarrier Springer Theses, Recognizing Outstanding Ph.D. Research Theoretical Foundation -- Further Developments in IDIS Model -- The IDIS Model at the Molecular Limit -- Results for Various Interfaces: C60, Benzene, TTF, TCNQ and Pentacene Over Au(111) In recent years, ever more electronic devices have started to exploit the advantages of organic semiconductors. The work reported in this thesis focuses on analyzing theoretically the energy level alignment of different metal/organic interfaces, necessary to tailor devices with good performance. Traditional methods based on density functional theory (DFT), are not appropriate for analyzing them because they underestimate the organic energy gap and fail to correctly describe the van der Waals forces.Since the size of these systems prohibits the use of more accurate methods, corrections to those DFT drawbacks are desirable. In this work a combination of a standard DFT calculation with the inclusion of the charging energy (U) of the molecule, calculated from first principles, is presented. Regarding the dispersion forces, incorrect long range interaction is substituted by a van der Waals potential. With these corrections, the C60, benzene, pentacene, TTF and TCNQ/Au(111) interfaces are analyzed, both for single molecules and for a monolayer. The results validate the induced density of interface states model. Chemie Physics Chemistry Optical materials Surfaces (Physics) Surface and Interface Science, Thin Films Optical and Electronic Materials Theoretical, Mathematical and Computational Physics Theoretical and Computational Chemistry Surfaces and Interfaces, Thin Films Abad, Enrique Sonstige oth https://doi.org/10.1007/978-3-642-30907-6 Verlag Volltext |
| spellingShingle | Energy Level Alignment and Electron Transport Through Metal/Organic Contacts From Interfaces to Molecular Electronics Chemie Physics Chemistry Optical materials Surfaces (Physics) Surface and Interface Science, Thin Films Optical and Electronic Materials Theoretical, Mathematical and Computational Physics Theoretical and Computational Chemistry Surfaces and Interfaces, Thin Films |
| title | Energy Level Alignment and Electron Transport Through Metal/Organic Contacts From Interfaces to Molecular Electronics |
| title_auth | Energy Level Alignment and Electron Transport Through Metal/Organic Contacts From Interfaces to Molecular Electronics |
| title_exact_search | Energy Level Alignment and Electron Transport Through Metal/Organic Contacts From Interfaces to Molecular Electronics |
| title_full | Energy Level Alignment and Electron Transport Through Metal/Organic Contacts From Interfaces to Molecular Electronics by Enrique Abad |
| title_fullStr | Energy Level Alignment and Electron Transport Through Metal/Organic Contacts From Interfaces to Molecular Electronics by Enrique Abad |
| title_full_unstemmed | Energy Level Alignment and Electron Transport Through Metal/Organic Contacts From Interfaces to Molecular Electronics by Enrique Abad |
| title_short | Energy Level Alignment and Electron Transport Through Metal/Organic Contacts |
| title_sort | energy level alignment and electron transport through metal organic contacts from interfaces to molecular electronics |
| title_sub | From Interfaces to Molecular Electronics |
| topic | Chemie Physics Chemistry Optical materials Surfaces (Physics) Surface and Interface Science, Thin Films Optical and Electronic Materials Theoretical, Mathematical and Computational Physics Theoretical and Computational Chemistry Surfaces and Interfaces, Thin Films |
| topic_facet | Chemie Physics Chemistry Optical materials Surfaces (Physics) Surface and Interface Science, Thin Films Optical and Electronic Materials Theoretical, Mathematical and Computational Physics Theoretical and Computational Chemistry Surfaces and Interfaces, Thin Films |
| url | https://doi.org/10.1007/978-3-642-30907-6 |
| work_keys_str_mv | AT abadenrique energylevelalignmentandelectrontransportthroughmetalorganiccontactsfrominterfacestomolecularelectronics |