Quantitative Prediction of the Electro‐Mechanical Response in Organic Crystals
Organic semiconductors' inherent flexibility makes them appealing for advanced
applications such as wearable electronics, e‐skins, or pressure sensors, and can even be …
applications such as wearable electronics, e‐skins, or pressure sensors, and can even be …
Flexible molecular crystals for optoelectronic applications
C Wei, L Li, Y Zheng, L Wang, J Ma, M Xu… - Chemical Society …, 2024 - pubs.rsc.org
The cornerstones of the advancement of flexible optoelectronics are the design, preparation,
and utilization of novel materials with favorable mechanical and advanced optoelectronic …
and utilization of novel materials with favorable mechanical and advanced optoelectronic …
Simulation of polymeric mixed ionic and electronic conductors with a combined classical and quantum mechanical model
In organic polymeric materials with mixed ionic and electronic conduction (OMIEC), the
excess charge in doped polymers is very mobile and the dynamics of the polymer chain …
excess charge in doped polymers is very mobile and the dynamics of the polymer chain …
Organic materials repurposing, a data set for theoretical predictions of new applications for existing compounds
We present a data set of 48182 organic semiconductors, constituted of molecules that were
prepared with a documented synthetic pathway and are stable in solid state. We based our …
prepared with a documented synthetic pathway and are stable in solid state. We based our …
[HTML][HTML] Modeling charge transport in high-mobility molecular semiconductors: Balancing electronic structure and quantum dynamics methods with the help of …
T Nematiaram, A Troisi - The Journal of chemical physics, 2020 - pubs.aip.org
Computing the charge mobility of molecular semiconductors requires a balanced set of
approximations covering both the electronic structure of the Hamiltonian parameters and the …
approximations covering both the electronic structure of the Hamiltonian parameters and the …
Assessing alkyl side chain effects on electron transport properties of Y6-derived non-fullerene acceptors
Recent advances in non-fullerene acceptors (NFAs) have significantly increased the
efficiency of organic photovoltaics, reaching approximately 20% in single junction solar …
efficiency of organic photovoltaics, reaching approximately 20% in single junction solar …
Efficient charge dissociation of triplet excitons in bulk heterojunction solar cells
Understanding the sources of energy loss in bulk heterojunction (BHJ) solar cells is of
outstanding importance for increasing power conversion energy. Herein, we employ a full …
outstanding importance for increasing power conversion energy. Herein, we employ a full …
Charge Localization in Acene Crystals from Ab Initio Electronic Structure
The performance of Koopmans-compliant hybrid functionals in reproducing the electronic
structure of organic crystals is tested for a series of acene crystals. The calculated band gaps …
structure of organic crystals is tested for a series of acene crystals. The calculated band gaps …
Multiple charge separation pathways in new-generation non-fullerene acceptors: a computational study
Non-fullerene acceptors led to outstanding improvements in the efficiency of organic
photovoltaic devices, with high promises of further advancements. Several studies have …
photovoltaic devices, with high promises of further advancements. Several studies have …
Optimising conformational effects on thermally activated delayed fluorescence
The design and engineering of delayed fluorescent dyes that are able to convert non-
emissive triplet excitons into fluorescent singlet excitons is a challenging task, due to the …
emissive triplet excitons into fluorescent singlet excitons is a challenging task, due to the …