scholarly journals Meta-analysis: the molecular organization of non-fullerene acceptors

2020 ◽  
Vol 7 (4) ◽  
pp. 1062-1072 ◽  
Author(s):  
Pierluigi Mondelli ◽  
Gabriele Boschetto ◽  
Peter N. Horton ◽  
Priti Tiwana ◽  
Chris-Kriton Skylaris ◽  
...  
Keyword(s):  
Solid State ◽  
Charge Carrier ◽  
Chemical Structure ◽  
Carrier Transport ◽  
Molecular Conformation ◽  
Crystal Packing ◽  
Meta Analysis ◽  
Molecular Organization ◽  
Charge Carrier Transport

The chemical structure of a molecule influences the molecular conformation in the solid-state affecting the crystal packing, which in turn drives the charge carrier transport anisotropy.

The Influence of Nitrogen Position on Charge Carrier Mobility in Enantiopure Aza[6]helicene Crystals

2018 ◽  
Author(s):  
Francesco Salerno ◽  
Beth Rice ◽  
Julia Schmidt ◽  
Matthew J. Fuchter ◽  
Jenny Nelson ◽  
...  
Keyword(s):  
Solid State ◽  
Charge Carrier ◽  
Carrier Mobility ◽  
Chemical Structure ◽  
Crystal Packing ◽  
Charge Carrier Mobility ◽  
Individual Factor ◽  
Charge Mobility ◽  
Order Of Magnitude ◽  
Small Change

<p>The properties of an organic semiconductor are dependent on both the chemical structure of the molecule involved, and how it is arranged in the solid-state. It is challenging to extract the influence of each individual factor, as small changes in the molecular structure often dramatically change the crystal packing and hence solid-state structure. Here, we use calculations to explore the influence of the nitrogen position on the charge mobility of a chiral organic molecule when the crystal packing is kept constant. The transfer integrals for a series of enantiopure aza[6]helicene crystals sharing the same packing were analysed in order to identify the best supramolecular motifs to promote charge carrier mobility. The regioisomers considered differ only in the positioning of the nitrogen atom in the aromatic scaffold. The simulations showed that even this small change in the chemical structure has a strong effect on the charge transport in the crystal, leading to differences in charge mobility of up to one order of magnitude. Some aza[6]helicene isomers that were packed interlocked with each other showed high HOMO-HOMO integrals (up to 70 meV), whilst molecules arranged with translational symmetry generally afforded the highest LUMO-LUMO integrals (40 - 70 meV). As many of the results are not intuitively obvious, a computational approach provides additional insight into the design of new semiconducting organic materials.</p>

The Influence of Nitrogen Position on Charge Carrier Mobility in Enantiopure Aza[6]helicene Crystals

2018 ◽  
Author(s):  
Francesco Salerno ◽  
Beth Rice ◽  
Julia Schmidt ◽  
Matthew J. Fuchter ◽  
Jenny Nelson ◽  
...  
Keyword(s):  
Solid State ◽  
Charge Carrier ◽  
Carrier Mobility ◽  
Chemical Structure ◽  
Crystal Packing ◽  
Charge Carrier Mobility ◽  
Individual Factor ◽  
Charge Mobility ◽  
Order Of Magnitude ◽  
Small Change

<p>The properties of an organic semiconductor are dependent on both the chemical structure of the molecule involved, and how it is arranged in the solid-state. It is challenging to extract the influence of each individual factor, as small changes in the molecular structure often dramatically change the crystal packing and hence solid-state structure. Here, we use calculations to explore the influence of the nitrogen position on the charge mobility of a chiral organic molecule when the crystal packing is kept constant. The transfer integrals for a series of enantiopure aza[6]helicene crystals sharing the same packing were analysed in order to identify the best supramolecular motifs to promote charge carrier mobility. The regioisomers considered differ only in the positioning of the nitrogen atom in the aromatic scaffold. The simulations showed that even this small change in the chemical structure has a strong effect on the charge transport in the crystal, leading to differences in charge mobility of up to one order of magnitude. Some aza[6]helicene isomers that were packed interlocked with each other showed high HOMO-HOMO integrals (up to 70 meV), whilst molecules arranged with translational symmetry generally afforded the highest LUMO-LUMO integrals (40 - 70 meV). As many of the results are not intuitively obvious, a computational approach provides additional insight into the design of new semiconducting organic materials.</p>

scholarly journals Analysis of Charge Carrier Transport Toward Optimized Cathode Composites for All‐Solid‐State Li−S Batteries

2020 ◽  
Vol 4 (1) ◽  
pp. 183-194
Author(s):  
Georg F. Dewald ◽  
Saneyuki Ohno ◽  
Joachim G. C. Hering ◽  
Jürgen Janek ◽  
Wolfgang G. Zeier
Keyword(s):  
Solid State ◽  
Charge Carrier ◽  
Carrier Transport ◽  
Charge Carrier Transport

Limits of Charge Carrier Transport in Halide Perovskites Revealed by Optical-Pump Terahertz-Probe Spectroscopy

2019 ◽  
Author(s):  
Hannes Hempel ◽  
Andrei Petsiu ◽  
Martin Stolterfoht ◽  
Pascal Becker ◽  
Dieter Neher ◽  
...  
Keyword(s):  
Charge Carrier ◽  
Carrier Transport ◽  
Charge Carrier Transport ◽  
Optical Pump ◽  
Halide Perovskites ◽  
Probe Spectroscopy

scholarly journals Impact of Tortuosity on Charge-Carrier Transport in Organic Bulk Heterojunction Blends

2017 ◽  
Vol 8 (5) ◽  
Author(s):  
Michael C. Heiber ◽  
Klaus Kister ◽  
Andreas Baumann ◽  
Vladimir Dyakonov ◽  
Carsten Deibel ◽  
...  
Keyword(s):  
Charge Carrier ◽  
Carrier Transport ◽  
Bulk Heterojunction ◽  
Charge Carrier Transport
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