Overview
- A new calculational approach to describing metal/organic interfaces
- A valuable step towards a better understanding of molecular electronics
- Nominated as an outstanding contribution by the Autonomous University of Madrid
- Includes supplementary material: sn.pub/extras
Part of the book series: Springer Theses (Springer Theses)
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Table of contents (6 chapters)
Keywords
About this book
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.
Authors and Affiliations
Bibliographic Information
Book Title: Energy Level Alignment and Electron Transport Through Metal/Organic Contacts
Book Subtitle: From Interfaces to Molecular Electronics
Authors: Enrique Abad
Series Title: Springer Theses
DOI: https://doi.org/10.1007/978-3-642-30907-6
Publisher: Springer Berlin, Heidelberg
eBook Packages: Physics and Astronomy, Physics and Astronomy (R0)
Copyright Information: Springer-Verlag Berlin Heidelberg 2013
Hardcover ISBN: 978-3-642-30906-9Published: 16 September 2012
Softcover ISBN: 978-3-642-42868-5Published: 15 October 2014
eBook ISBN: 978-3-642-30907-6Published: 15 September 2012
Series ISSN: 2190-5053
Series E-ISSN: 2190-5061
Edition Number: 1
Number of Pages: XVIII, 198
Topics: Surface and Interface Science, Thin Films, Optical and Electronic Materials, Theoretical, Mathematical and Computational Physics, Theoretical and Computational Chemistry, Surfaces and Interfaces, Thin Films