Related papers: Surface state engineering of molecule-molecule int…
We report a detailed comparison on the role of a self-assembled monolayer (SAM) of dipolar molecules on the threshold voltage and charge carrier mobility of organic field-effect transistor (OFET) made of both amorphous and polycrystalline…
The success of topological insulators (TI) in creating devices with unique functionalities is directly connected to the ability of coupling their helical spin states to well defined perturbations. However, up to now, TI-based…
Surfaces of metal oxides at working conditions are usually electrified due to the acid-base chemistry. The charged interface compensated with counterions forms the so-called electric double layer. The coupling of surface chemistry and…
A detailed understanding of the interface between living cells and substrate materials is of rising importance in many fields of medicine, biology and biotechnology. Cells at interfaces often form epithelia. The physical barrier that they…
For heterostructures of ultrathin, strongly correlated copper-oxide films and dielectric perovskite layers, we predict inhomogeneous electronic interface states. Our study is based on an extended Hubbard model for the cuprate film. The…
Metal organic frameworks (MOFs) are promising photocatalytic materials due to their high surface area and tuneability of their electronic structure. We discuss here how to engineer the band structures and optical properties of a family of…
Thin molecular films under model conditions are often exploited as benchmarks and case studies to investigate the electronic and structural changes occurring on the surface of metallic electrodes. Here we show that the modification of a…
Metal/semiconductor interfaces govern the operation of semiconductor devices through the formation of charge injection barriers that can be controlled by tuning the metal work function. However, the controlling ability is typically limited…
Hydrogen-bond networks govern molecular structure and function across chemistry, biology and materials science, yet their deterministic control at the atomic scale remains a central challenge (1-9).Here, we directly visualize how an…
The barrier formation for metal/organic semiconductor interfaces is analyzed within the Induced Density of Interface States (IDIS) model. Using weak chemisorption theory, we calculate the induced density of states in the organic energy gap…
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…
The interface between a metal electrode and an organic semiconductor (OS) layer has a defining role in the properties of the resulting device. To obtain a desired performance, interlayers are introduced to modify the adhesion and growth of…
In core/shell quantum dots (QDs), the interface between semiconductors of different chemical character largely determines their optoelectronic properties. In III-V/II-VI systems, this boundary involves pronounced chemical and electronic…
Virtually all organic (opto)electronic devices rely on organic/inorganic interfaces with specific properties. These properties are, in turn, inextricably linked to the interface structure. Therefore, a change in structure can introduce a…
We employ dispersion-corrected density-functional theory to study the adsorption of tetrapyrrole 2H-porphine (2H-P) at Cu(111) and Ag(111). Various contributions to adsorbate-substrate and adsorbate-adsorbate interactions are systematically…
The energy level alignment of the two organic materials forming the TTF-TCNQ interface is analyzed by means of a local orbital DFT calculation, including an appropriate correction for the transport energy gaps associated with both…
The interfacial structure plays a critical role in modern optoelectronics. Currently multilayer electrodes are used to optimize the injection and lifetime properties. The choice of interlayer is not universal, with different effects for the…
The ability to design and control the spin and charge order of low dimensional materials on the molecular scale offers an intriguing pathway towards the miniaturization of spintronic technology towards the nanometer scale. In this work, we…
Hybrid materials are crucial in photovoltaics where the overall efficiency of the heterostructure is closely related to the level of charge transfer at the interface. Here, using various metal / poly(3-hexylthiophene)(P3HT) heterostructure…
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…