Springer Theses

Energy Level Alignment and Electron Transport Through Metal/Organic Contacts

From Interfaces to Molecular Electronics

Authors: Abad, Enrique

  • 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
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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.

Table of contents (6 chapters)

  • General Introduction

    Abad, Enrique

    Pages 1-16

  • Theoretical Foundation

    Abad, Enrique

    Pages 17-62

  • Further Developments in IDIS Model

    Abad, Enrique

    Pages 63-93

  • The IDIS Model at the Molecular Limit

    Abad, Enrique

    Pages 95-113

  • Results for Various Interfaces: C $$_{60}$$ , Benzene, TTF, TCNQ and Pentacene over Au(111)

    Abad, Enrique

    Pages 115-158

Buy this book

eBook $99.00
price for USA (gross)
  • ISBN 978-3-642-30907-6
  • Digitally watermarked, DRM-free
  • Included format: EPUB, PDF
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover $129.99
price for USA
  • ISBN 978-3-642-30906-9
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
Softcover $109.99
price for USA
  • ISBN 978-3-642-42868-5
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
Rent the eBook  
  • Rental duration: 1 or 6 month
  • low-cost access
  • online reader with highlighting and note-making option
  • can be used across all devices
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Bibliographic Information

Bibliographic Information
Book Title
Energy Level Alignment and Electron Transport Through Metal/Organic Contacts
Book Subtitle
From Interfaces to Molecular Electronics
Authors
Series Title
Springer Theses
Copyright
2013
Publisher
Springer-Verlag Berlin Heidelberg
Copyright Holder
Springer-Verlag Berlin Heidelberg
eBook ISBN
978-3-642-30907-6
DOI
10.1007/978-3-642-30907-6
Hardcover ISBN
978-3-642-30906-9
Softcover ISBN
978-3-642-42868-5
Series ISSN
2190-5053
Edition Number
1
Number of Pages
XVIII, 198
Topics