Energy Level Alignment and Electron Transport Through Metal/Organic Contacts - From Interfaces to Molecular Electronics (Hardcover, 2013 ed.)

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.

General

Imprint:	Springer-Verlag
Country of origin:	Germany
Series:	Springer Theses
Release date:	September 2012
First published:	2013
Authors:	Enrique Abad
Dimensions:	235 x 155 x 18mm (L x W x T)
Format:	Hardcover
Pages:	198
Edition:	2013 ed.
ISBN-13:	978-3-642-30906-9
Categories:	Books > Science & Mathematics > Physics > States of matter > Condensed matter physics (liquids & solids) Books > Science & Mathematics > Chemistry > Physical chemistry > Quantum & theoretical chemistry Books > Professional & Technical > Mechanical engineering & materials > Materials science > General Books > Professional & Technical > Electronics & communications engineering > Electronics engineering > Electronic devices & materials > General
LSN:	3-642-30906-2
Barcode:	9783642309069

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