Energy Level Alignment and Electron Transport Through Metal/Organic Contacts

From Interfaces to Molecular Electronics

  • Enrique Abad

Part of the Springer Theses book series (Springer Theses)

Table of contents

  1. Front Matter
    Pages i-xvii
  2. Enrique Abad
    Pages 1-16
  3. Enrique Abad
    Pages 17-62
  4. Enrique Abad
    Pages 63-93
  5. Enrique Abad
    Pages 95-113
  6. Enrique Abad
    Pages 159-162
  7. Back Matter
    Pages 163-198

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.


Benzene/Au(111) Interface C60/Au(111) Interface DFT-LDA Calculation Energy Level Alignment IDIS Model Induced Density of Interface States Metal-organic Interfaces Molecular Electronics Organic Electronics Outstanding PhD Thesis Pentacene/Au(111) Interface TCNQ/Au(111) Interface

Authors and affiliations

  • Enrique Abad
    • 1
  1. 1.Autonomous University of MadridMadridSpain

Bibliographic information

  • DOI
  • Copyright Information Springer-Verlag Berlin Heidelberg 2013
  • Publisher Name Springer, Berlin, Heidelberg
  • eBook Packages Physics and Astronomy
  • Print ISBN 978-3-642-30906-9
  • Online ISBN 978-3-642-30907-6
  • Series Print ISSN 2190-5053
  • Series Online ISSN 2190-5061
  • Buy this book on publisher's site
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