Computational approaches for organic semiconductors: from chemical and physical understanding to predicting new materials

V Bhat, CP Callaway, C Risko - Chemical Reviews, 2023 - ACS Publications
While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …

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 …

Charge transport in doped conjugated polymers for organic thermoelectrics

D Scheunemann, E Järsvall, J Liu, D Beretta… - Chemical Physics …, 2022 - pubs.aip.org
Research on conjugated polymers for thermoelectric applications has made tremendous
progress in recent years, which is accompanied by surging interest in molecular doping as a …

New approaches to project risk assessment utilizing the Monte Carlo method

A Senova, A Tobisova, R Rozenberg - Sustainability, 2023 - mdpi.com
An environment of turbulence in the market in recent years and increasing inflation, mainly
as a result of the post-COVID period and the ongoing military operation in Ukraine …

Model for sustainable financial planning and investment financing using Monte Carlo method

A Tobisova, A Senova, R Rozenberg - sustainability, 2022 - mdpi.com
The article deals with current issues of finance and investment planning with a selective
focus on financial decision-making processes using sophisticated software tools. The article …

[HTML][HTML] Molecular library of OLED host materials—Evaluating the multiscale simulation workflow

A Mondal, L Paterson, J Cho, KH Lin… - Chemical Physics …, 2021 - pubs.aip.org
Amorphous small-molecule organic materials are utilized in organic light emitting diodes
(OLEDs), with device performance relying on appropriate chemical design. Due to the vast …

Machine learning–based charge transport computation for pentacene

J Lederer, W Kaiser, A Mattoni… - Advanced Theory and …, 2019 - Wiley Online Library
Insight into the relation between morphology and transport properties of organic
semiconductors can be gained using multiscale simulations. Since computing electronic …

Efficient Nanoscale Exciton Transport in Non‐Fullerene Organic Solar Cells Enables Reduced Bimolecular Recombination of Free Charges

DB Riley, OJ Sandberg, N Zarrabi, YR Kim… - Advanced …, 2023 - Wiley Online Library
The highest‐efficiency organic photovoltaic (OPV)‐based solar cells, made from blends of
electron‐donating and electron‐accepting organic semiconductors, are often characterized …

Utilizing data-driven optimization to automate the parametrization of kinetic Monte Carlo models

I Kouroudis, M Gößwein… - The Journal of Physical …, 2023 - ACS Publications
Kinetic Monte Carlo (kMC) simulations are a popular tool to investigate the dynamic
behavior of stochastic systems. However, one major limitation is their relatively high …

Quasi-steady-state measurement of exciton diffusion lengths in organic semiconductors

DB Riley, OJ Sandberg, W Li, P Meredith, A Armin - Physical Review Applied, 2022 - APS
This paper is a contribution to the Physical Review Applied collection titled Photovoltaic
Energy Conversion. Exciton diffusion plays a decisive role in various organic optoelectronic …