Übersicht			Auf mobile öffnen

Lieferstatus:	Auf Bestellung (Lieferzeit unbekannt)
Veröffentlichung:	Oktober 2014
Genre:	Naturwissensch., Medizin, Technik
	B / Chemistry, Physical and theoretical / Electronic devices & materials / Electronic materials / Interfaces (Physical sciences) / Materials science / Materials—Surfaces / Mathematical physics / Optical and Electronic Materials / Optical Materials / Physics and Astronomy / Quantum & theoretical chemistry / Surface and Interface and Thin Film / Surface and Interface Science, Thin Films / Surface chemistry & adsorption / Surfaces (Physics) / Surfaces and Interfaces, Thin Films / Surfaces, Interfaces and Thin Film / Theoretical and Computational Chemistry / Theoretical Chemistry / Theoretical, Mathematical and Computational Physics / Thin films
ISBN:	9783642428685
EAN-Code:	9783642428685
Verlag:	Springer Nature EN
Einband:	Kartoniert
Sprache:	English
Serie:	Springer Theses
Dimensionen:	H 235 mm / B 155 mm / D
Gewicht:	3343 gr
Seiten:	198
Zus. Info:	Previously published in hardcover
Bewertung:	Titel bewerten / Meinung schreiben

Inhalt:

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.