Energy Level Alignment and Electron Transport Through Metal/Organic Contacts

From Interfaces to Molecular Electronics

Nonfiction, Science & Nature, Science, Physics, Solid State Physics, Technology, Material Science
Cover of the book Energy Level Alignment and Electron Transport Through Metal/Organic Contacts by Enrique Abad, Springer Berlin Heidelberg
View on Amazon View on AbeBooks View on Kobo View on B.Depository View on eBay View on Walmart
Author: Enrique Abad ISBN: 9783642309076
Publisher: Springer Berlin Heidelberg Publication: September 15, 2012
Imprint: Springer Language: English
Author: Enrique Abad
ISBN: 9783642309076
Publisher: Springer Berlin Heidelberg
Publication: September 15, 2012
Imprint: Springer
Language: English

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.

View on Amazon View on AbeBooks View on Kobo View on B.Depository View on eBay View on Walmart

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.

More books from Springer Berlin Heidelberg

Cover of the book The Extracellular Matrix: an Overview by Enrique Abad
Cover of the book 5-HT4 Receptors in the Brain and Periphery by Enrique Abad
Cover of the book Ores in Sediments by Enrique Abad
Cover of the book Clinical Neuroanatomy by Enrique Abad
Cover of the book 99mTc-Sestamibi by Enrique Abad
Cover of the book The Artificial Disc by Enrique Abad
Cover of the book KPB - Kompaktverfahren Psychische Belastung by Enrique Abad
Cover of the book Clinical Pharmacology in Psychiatry by Enrique Abad
Cover of the book Aufzüge und Fahrtreppen by Enrique Abad
Cover of the book fMRI by Enrique Abad
Cover of the book Paradigms in Cartography by Enrique Abad
Cover of the book Agent Technology by Enrique Abad
Cover of the book Making Waves by Enrique Abad
Cover of the book Optimization of Temporal Networks under Uncertainty by Enrique Abad
Cover of the book Multiple Choice Questions in Regional Anaesthesia by Enrique Abad
We use our own "cookies" and third party cookies to improve services and to see statistical information. By using this website, you agree to our Privacy Policy