Charge transport in molecular materials: An assessment of computational methods

H Oberhofer, K Reuter, J Blumberger - Chemical reviews, 2017 - ACS Publications
The booming field of molecular electronics has fostered a surge of computational research
on electronic properties of organic molecular solids. In particular, with respect to a …

Toward design of novel materials for organic electronics

P Friederich, A Fediai, S Kaiser, M Konrad… - Advanced …, 2019 - Wiley Online Library
Materials for organic electronics are presently used in prominent applications, such as
displays in mobile devices, while being intensely researched for other purposes, such as …

Organic molecules with inverted gaps between first excited singlet and triplet states and appreciable fluorescence rates

R Pollice, P Friederich, C Lavigne… - Matter, 2021 - cell.com
One recent proposal for designing state-of-the-art emissive materials in organic light-
emitting diodes (OLEDs) is the principle of thermally activated delayed fluorescence (TADF) …

Photoconductivity in metal–organic framework (MOF) thin films

X Liu, M Kozlowska, T Okkali, D Wagner… - Angewandte Chemie …, 2019 - Wiley Online Library
Photoconductivity is a characteristic property of semi‐conductors. Herein, we present a
photo‐conducting crystalline metal–organic framework (MOF) thin film with an on–off …

Conductance photoswitching of metal–organic frameworks with embedded spiropyran

S Garg, H Schwartz, M Kozlowska… - Angewandte Chemie …, 2019 - Wiley Online Library
Conductive metal–organic frameworks (MOFs) as well as smart, stimuli‐responsive MOF
materials have attracted considerable attention with respect to advanced applications in …

Electrostatic phenomena in organic semiconductors: fundamentals and implications for photovoltaics

G D'Avino, L Muccioli, F Castet… - Journal of Physics …, 2016 - iopscience.iop.org
This review summarizes the current understanding of electrostatic phenomena in ordered
and disordered organic semiconductors, outlines numerical schemes developed for …

The many facets of molecular orientation in organic optoelectronics

A Hofmann, M Schmid, W Brütting - Advanced Optical Materials, 2021 - Wiley Online Library
Over the years, organic optoelectronics have evolved into a mature technology with a wide
range of applications. Their building blocks, namely organic semiconductors, are distinctly …

Workflow engineering in materials design within the battery 2030+ project

J Schaarschmidt, J Yuan, T Strunk… - Advanced Energy …, 2022 - Wiley Online Library
In recent years, modeling and simulation of materials have become indispensable to
complement experiments in materials design. High‐throughput simulations increasingly aid …

Modeling of organic light emitting diodes: From molecular to device properties

P Kordt, JJM Van Der Holst, M Al Helwi… - Advanced Functional …, 2015 - Wiley Online Library
The progress in modeling of charge transport in disordered organic semiconductors on
various length scales, from atomistic to macroscopic, is reviewed. This includes evaluation of …

On–off conduction photoswitching in modelled spiropyran-based metal-organic frameworks

M Mostaghimi, H Pacheco Hernandez… - Communications …, 2023 - nature.com
Materials with photoswitchable electronic properties and conductance values that can be
reversibly changed over many orders of magnitude are highly desirable. Metal-organic …