Practical Computation of the Charge Mobility in Molecular Semiconductors Using Transient Localization Theory

2019 ◽  
Vol 123 (12) ◽  
pp. 6989-6997 ◽  
Author(s):  
Tahereh Nematiaram ◽  
Sergio Ciuchi ◽  
Xiaoyu Xie ◽  
Simone Fratini ◽  
Alessandro Troisi
Keyword(s):  
Charge Mobility ◽  
Practical Computation ◽  
Localization Theory ◽  
Molecular Semiconductors

scholarly journals Interconnecting semiconducting molecules with non-conjugated soft linkers: a way to improve film formation quality without sacrifice in charge mobility

RSC Advances ◽  
2018 ◽  
Vol 8 (42) ◽  
pp. 23546-23554 ◽  
Author(s):  
Wen-Jing Xiao ◽  
Jiandong Wang ◽  
Hong-Jiao Li ◽  
Long Liang ◽  
Xuan Xiang ◽  
...  
Keyword(s):  
Film Formation ◽  
Charge Mobility ◽  
Molecular Semiconductors

For small molecular semiconductors, interconnecting their molecules with non-conjugated soft linkers has been demonstrated to be a good way for improving their film formation quality while keeping their mobility intact for OFETs.

scholarly journals Direct probe of the nuclear modes limiting charge mobility in molecular semiconductors

2019 ◽  
Vol 6 (1) ◽  
pp. 182-191 ◽  
Author(s):  
Thomas F. Harrelson ◽  
Varuni Dantanarayana ◽  
Xiaoyu Xie ◽  
Correy Koshnick ◽  
Dingqi Nai ◽  
...  
Keyword(s):  
Neutron Scattering ◽  
Organic Semiconductors ◽  
First Principles ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Charge Mobility ◽  
Molecular Semiconductors

The charge mobility of organic semiconductors are accurately predicted using first principles simulations validated by inelastic neutron scattering experiments.

Photoactive donor-acceptor thin films as prospective materials for evaporated bulk heterojunctions of molecular semiconductors

2008 ◽  
Author(s):  
Derck Schlettwein ◽  
Robin Knecht ◽  
Dominik Klaus ◽  
Christopher Keil ◽  
Günter Schnurpfeil
Keyword(s):  
Thin Films ◽  
Bulk Heterojunctions ◽  
Donor Acceptor ◽  
Molecular Semiconductors

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>

Novel thermally activated delayed fluorescence materials by high-throughput virtual screening: going beyond donor–acceptor design

2021 ◽  
Vol 9 (9) ◽  
pp. 3324-3333 ◽  
Author(s):  
Ke Zhao ◽  
Ömer H. Omar ◽  
Tahereh Nematiaram ◽  
Daniele Padula ◽  
Alessandro Troisi
Keyword(s):  
Virtual Screening ◽  
Quantum Chemistry ◽  
High Throughput ◽  
Delayed Fluorescence ◽  
Thermally Activated Delayed Fluorescence ◽  
Thermally Activated ◽  
Quantum Chemistry Calculations ◽  
Donor Acceptor ◽  
Molecular Semiconductors ◽  
High Throughput Virtual Screening

125 potential TADF candidates are identified through quantum chemistry calculations of 700 molecules derived from a database of 40 000 molecular semiconductors. Most of them are new and some do not belong to the class of donor–acceptor molecules.

Practical Computation of the Cut Locus on Discrete Surfaces

2021 ◽  
Vol 40 (5) ◽  
pp. 261-273
Author(s):  
C. Mancinelli ◽  
M. Livesu ◽  
E. Puppo
Keyword(s):  
Cut Locus ◽  
Practical Computation ◽  
Discrete Surfaces

Assembly effect on the charge carrier mobility in quaterthiophene-based n/p-materials

2019 ◽  
Vol 7 (22) ◽  
pp. 6649-6655
Author(s):  
A. López-Andarias ◽  
C. Atienza ◽  
J. López-Andarias ◽  
W. Matsuda ◽  
T. Sakurai ◽  
...  
Keyword(s):  
Charge Carrier ◽  
Self Assembly ◽  
Carrier Mobility ◽  
Charge Carrier Mobility ◽  
Assembly Process ◽  
Charge Mobility

Effect of the peptide-based quaterthiophene self-assembly process on the charge mobility properties of the n/p-materials formed is studied.

Evaluating intrinsic mobility from transient terahertz conductivity spectra of microcrystal samples of organic molecular semiconductors

2019 ◽  
Vol 115 (14) ◽  
pp. 143301
Author(s):  
H. Yada ◽  
H. Sekine ◽  
T. Miyamoto ◽  
T. Terashige ◽  
R. Uchida ◽  
...  
Keyword(s):  
Molecular Semiconductors ◽  
Conductivity Spectra ◽  
Terahertz Conductivity
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