Related papers: Interfacial structure in organic optoelectronics
Liquid structure at solid-liquid interfaces is critical for many natural and engineered processes ranging from biological signal transduction to electrochemical energy conversion. Advanced experimental and computational methods have…
Precise control of surface properties including electrical characteristics, wettability, and friction is a prerequisite for manufacturing modern organic electronic devices. The successful combination of bottom up approaches for aligning and…
Van der Waals (vdW) materials offer new ways to assemble artificial electronic media with properties controlled at the design stage, by combining atomically defined layers into interfaces and heterostructures. Their potential for…
Organic light-emitting transistors (OLETs) are multifunctional optoelectronic devices that combine in a single structure the advantages of organic light emitting diodes (OLEDs) and organic field-effect transistors (OFETs). However, low…
Interfaces between metals based on AlO$_{x}$ represent the most popular basis for Josephson junctions or, more recently, also for junctions exhibiting substantial tunneling magneto-resistance. We have performed a computational study of…
Interfacial water on transition metal oxides such as TiO$_2$ has been widely studied because of their structural complexity and scientific relevance in e.g. photocatalysis and ice growth. Using ab initio molecular dynamics, we find that…
With the development in freeform technology, it has now become more and more feasible to use freeform surfaces in real system designs. While the freeform surfaces helping optical designers achieve more and more challenging system features,…
In the quest for better energy storage solutions, the role of designing effective electrodes is crucial. Previous research has shown that using materials like single-side fluorinated graphene can improve the stability of ion insertion in…
This study presents a comprehensive investigation of chemical, structural, and magnetic properties of Ti/Ni multilayer systems with period thicknesses of 4 nm and 10 nm. Particular attention was paid to the characterization of the…
Rare-earth metal oxyhydride compositions are currently attracting increasing attention to develop materials with unusual optical responses. Herein, using computer simulations of the electronic and optical properties, the optical responses…
Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-corrected hybrid density functional theory (DFT-D) to design…
Indium phosphide and derived compound semiconductors are materials often involved in high-efficiency solar water splitting due to their versatile opto-electronic properties. Surface corrosion, however, typically deteriorates the performance…
We theoretically investigate the role of the dielectric mismatch between materials on the energy levels and recombination energies of a core-shell nanowire. Our results demonstrate that when the dielectric constant of the core material is…
Optical nonreciprocity and routing using optocal microcavities draw much atttention in recent years. Here, we report the results of the study on the nonreciprocity and routing using optomechanical multimode interference in an optical…
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…
Models of organic bulk heterojunction photovoltaics which include the effect of spatially varying composition of donor/acceptor materials are developed and analyzed. Analytic expressions for the current-voltage relation in simplified cases…
First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…
Despite widespread interest, ultrathin and highly flexible light-emitting devices that can be seamlessly integrated and used for flexible displays, wearables, and as bioimplants remain elusive. Organic light-emitting diodes (OLEDs) with…
The structural organization of liquids near solid interfaces profoundly influences phenomena such as wettability, nanofluidic transport, and interfacial heat transfer. This study introduces the Interfacial Layering Oscillator Model (ILOM),…
We present a new version of the Ogre open source Python package with the capability to perform structure prediction of epitaxial inorganic interfaces by lattice and surface matching. In the lattice matching step a scan over combinations of…