相关论文: Energy Level Alignment in Organic-Organic Heteroju…
The interface between the tetrathiafulvalene / tetracyanoquinodimethane (TTFTCNQ) organic blend and the Au(111) metal surface is analyzed by Density Functional Theory calculations, including the effect of the charging energies on the…
Three driving forces control the energy level alignment between transition-metal oxides and organic materials: the chemical interaction between the two materials, the organic electronegativity and the possible space charge layer formed in…
Energy level alignment at solid-solvent interfaces is an important step in determining the properties of electrochemical systems. The positions of conduction and valence band edges of a semiconductor are affected by its environment. In this…
We investigated transport properties of organic heterointerfaces formed by single-crystals of two organic donor-acceptor molecules, tetramethyltetraselenafulvalene (TMTSF) and 7,7,8,8-tetracyanoquinodimethane (TCNQ). Whereas the individual…
Understanding energy level alignment at organic interfaces is crucial for optimizing the performance of organic devices. Interface dipole and band bending significantly influence carrier recombination and generation mechanisms. A method of…
Highly ordered epitaxial interfaces between organic semiconductors are considered as a promising avenue for enhancing the performance of organic electronic devices including solar cells, light emitting diodes, and transistors, thanks to…
By means of full-potential all-electron density-functional theory and many-body perturbation theory, we compute the band alignment at a prototypical hybrid inorganic/organic interface. The electronic properties of a model system built of…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
Metal-organic interfaces determine critical processes in organic electronic devices. The frontier molecular orbitals (highest occupied and lowest unoccupied molecular orbital, HOMO and LUMO) are crucial in determining charge-injection and…
The formation of a metal/PTCDA (3, 4, 9, 10-perylenetetracarboxylic dianhydride) interface barrier is analyzed using weak-chemisorption theory. The electronic structure of the uncoupled PTCDA molecule and of the metal surface is calculated.…
An electronic band with quasi-one dimensional dispersion is found at the interface between a monolayer of a charge-transfer complex (TTF-TCNQ) and a Au(111) surface. Combined local spectroscopy and numerical calculations show that the band…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…
The electronic properties of interfaces between two different solids can differ strikingly from those of the constituent materials. For instance, metallic conductivity, and even superconductivity, have been recently discovered at interfaces…
The electronic structure of the interface between Tris (8-hydroxyquinolino)-aluminum (Alq3) and La0.7Sr0.3MnO3 manganite (LSMO) was investigated by means of photoelectron spectroscopy. As demonstrated recently this interface is…
We have measured the Hall effect on recently synthesized single crystals of quasi-one-dimensional organic conductor TTF-TCNQ, a well known charge transfer complex that has two kinds of conductive stacks: the donor (TTF) and the acceptor…
A first-principles approach is demonstrated to calculate the relationship between aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based…
Interface dipole determines the electronic energy alignment in donor/acceptor interfaces and plays an important role in organic photovoltaics. Here we present a study combining first principles density functional theory (DFT) with…
Interfaces formed by two different organic semiconductors often exhibit a large conductivity, originating from transfer of charge between the constituent materials. The precise mechanisms driving charge transfer and determining its…
We investigate the charge and lattice states in a quasi-one-dimensional organic ferroelectric material, TTF-QCl$_{4}$, under pressures of up to 35 kbar by nuclear quadrupole resonance experiments. The results reveal a global…
In the search for novel organic charge transfer salts with variable charge transfer degree we study the effects of two modifications to the recently synthesized donor-acceptor Tetramethoxypyrene (TMP)-Tetracyanoquinodimethane (TCNQ). One is…