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Organic/Organic Interfaces (organic + interface)

Distribution by Scientific Domains

Polymers and Materials Science	87%

Selected Abstracts

Supramolecular Interactions at the Inorganic,Organic Interface in Hybrid Nanomaterials,

ANGEWANDTE CHEMIE, Issue 15 2010
Huibiao Liu Dr.
Taschendieb: Perylen kann mithilfe anorganisch-organischer Nanomaterialien aus ZnO-Nanostäben (grauer Zylinder) und Perylendiimiden (rotes Rechteck) nachgewiesen werden. Die Interkalation von Perylen (gelbes Rechteck) in eine Molekültasche an der anorganisch-organischen Grenzfläche führt bei allen drei Komponenten zur Fluoreszenzlöschung, wobei die Nachweisgrenze 10,12,M ist. [source]

Electronic Structure and Geminate Pair Energetics at Organic,Organic Interfaces: The Case of Pentacene/C60 Heterojunctions

ADVANCED FUNCTIONAL MATERIALS, Issue 23 2009
Stijn Verlaak
Abstract Organic semiconductors are characterized by localized states whose energies are predominantly determined by electrostatic interactions with their immediate molecular environment. As a result, the details of the energy landscape at heterojunctions between different organic semiconductors cannot simply be deduced from those of the individual semiconductors, and they have so far remained largely unexplored. Here, microelectrostatic computations are performed to clarify the nature of the electronic structure and geminate pair energetics at the pentacene/C60 interface, as archetype for an interface between a donor molecule and a fullerene electron acceptor. The size and orientation of the molecular quadrupole moments, determined by material choice, crystal orientation, and thermodynamic growth parameters of the semiconductors, dominate the interface energetics. Not only do quadrupoles produce direct electrostatic interactions with charge carriers, but, in addition, the discontinuity of the quadrupole field at the interface induces permanent interface dipoles. That discontinuity is particularly striking for an interface with C60 molecules, which by virtue of their symmetry possess no quadrupole. Consequently, at a pentacene/C60 interface, both the vacuum-level shift and geminate pair dissociation critically depend on the orientation of the pentacene ,-system relative to the adjacent C60. [source]

Quantum-Chemical Characterization of the Origin of Dipole Formation at Molecular Organic/Organic Interfaces

ADVANCED FUNCTIONAL MATERIALS, Issue 4 2009
Igor Avilov
Abstract Recent experiments have reported a vacuum level shift at the interface between organic materials due to the formation of an interface dipole layer. On the basis of quantum-chemical calculations, this paper sheds light on the factors contributing to the formation of an interface dipole between an electron donor and an electron acceptor, considering as model system a complex made of tetrathiafulvalene (TTF) as a donor and tetracyanoquinodimethane (TCNQ) as an acceptor. The results indicate that the interface dipole is governed both by charge-transfer and polarization effects and allow for disentangling of their respective contributions. Two regimes of charge transfer can be distinguished depending on the strength of the electronic coupling: a fractional charge transfer occurs in the strong coupling regime while only integer charges are transferred when the coupling is weak. The polarization contribution can be significant, even in the presence of a pronounced charge transfer between the donor and acceptor molecules. The values of ionization potential and electron affinity of the donor and acceptor molecules may experience shifts as large as several tenths of an eV at the interface with respect to the isolated compounds. [source]

Energy-Level Alignment at Organic/Metal and Organic/Organic Interfaces

ADVANCED MATERIALS, Issue 14-15 2009
Slawomir Braun
Abstract In this Review, we summarize recent work on modeling of organic/metal and organic/organic interfaces. Some of the models discussed have a semiempirical approach, that is, experimentally derived values are used in combination with theory, and others rely completely of calculations. The models are categorized according to the types of interfaces they apply to, and the strength of the interaction at the interface has been used as the main factor. We explain the basics of the models, their use, and give examples on how the models correlate with experimental results. We stress that given the complexity of organic/metal and organic/organic interface formation, it is crucial to know the exact way in which the interface was formed before choosing the model that is applicable, as none of the models presented covers the whole range of interface interaction strengths (weak physisorption to strong chemisorption). [source]

Nanometer-Scale Mapping of Elastic Modules in Biogenic Composites: The Nacre of Mollusk Shells

ADVANCED FUNCTIONAL MATERIALS, Issue 16 2010
Haika Moshe-Drezner
Abstract In this study, a newly developed nanoscale modulus mapping is applied in order to visualize the 2D-distribution of mechanical characteristics in the aragonitic nacre layer of Perna canaliculus (green mussel) shells. Modulus maps provide lateral resolution of about 10 nm. They allow the aragonitic mineral (CaCO3) tablets and the interfaces between them to be clearly resolved, which are filled by an organic substance (mainly beta-chitin). The experimental data are compared with finite element simulations that also take into account the tip radius of curvature and the thickness of organic layers, as measured by means of scanning electron microscopy with back-scattered electrons. Based on this comparison, the Young modulus of beta-chitin is extracted. The obtained number, E, = 40 GPa, is higher than previously evaluated. The collected maps reveal that the elastic modules in the nacre layer change gradually across the ceramic/organic interfaces within a spatial range four times wider than the thickness of the organic layers. This is possibly due to inhomogeneous distribution of organic macromolecules within ceramic tablets. According to the data, the concentration of macromolecules gradually increases when approaching the organic/ceramic interfaces. A behavior of this type is unique to biogenic materials and distinguishes them from synthetic composite materials. Finally, three possible mechanisms that attempt to explain why gradual changes of elastic modules significantly enhance the overall resistance to fracture of the nacre layer are briefly discussed. The experimental findings support the idea that individual ceramic tablets, comprising the nacre, are built of the compositionally and functionally graded ceramic material. This sheds additional light on the origin of the superior mechanical properties of biogenic composites. [source]

Intrinsic Surface Dipoles Control the Energy Levels of Conjugated Polymers

ADVANCED FUNCTIONAL MATERIALS, Issue 24 2009
Georg Heimel
Abstract Conjugated polymers are an important class of materials for organic electronics applications. There, the relative alignment of the electronic energy levels at ubiquitous organic/(in)organic interfaces is known to crucially impact device performance. On the prototypical example of poly(3-hexylthiophene) and a fluorinated derivative, the energies of the ionization and affinity levels of , -conjugated polymers are revealed to critically depend on the orientation of the polymer backbones with respect to such interfaces. Based on extensive first-principles calculations, an intuitive electrostatic model is developed that quantitatively traces these observations back to intrinsic intramolecular surface dipoles arising from the , -electron system and intramolecular polar bonds. The results shed new light on the working principles of organic electronic devices and suggest novel strategies for materials design. [source]

Electronic Structure of Self-Assembled Monolayers on Au(111) Surfaces: The Impact of Backbone Polarizability

ADVANCED FUNCTIONAL MATERIALS, Issue 23 2009
LinJun Wang
Abstract Modifying metal electrodes with self-assembled monolayers (SAMs) has promising applications in organic and molecular electronics. The two key electronic parameters are the modification of the electrode work function because of SAM adsorption and the alignment of the SAM conducting states relative to the metal Fermi level. Through a comprehensive density-functional-theory study on a series of organic thiols self-assembled on Au(111), relationships between the electronic structure of the individual molecules (especially the backbone polarizability and its response to donor/acceptor substitutions) and the properties of the corresponding SAMs are described. The molecular backbone is found to significantly impacts the level alignment; for molecules with small ionization potentials, even Fermi-level pinning is observed. Nevertheless, independent of the backbone, polar head-group substitutions have no effect on the level alignment. For the work-function modification, the larger molecular dipole moments achieved when attaching donor/acceptor substituents to more polarizable backbones are largely compensated by increased depolarization in the SAMs. The main impact of the backbone on the work-function modification thus arises from its influence on the molecular orientation on the surface. This study provides a solid theoretical basis for the fundamental understanding of SAMs and significantly advances the understanding of structure,property relationships needed for the future development of functional organic interfaces. [source]