Isomeric organic semiconductors containing fused-thiophene cores: molecular packing and charge transport

2018 ◽  
Vol 20 (19) ◽  
pp. 13171-13177 ◽  
Author(s):  
Dongfeng Dang ◽  
Pei Zhou ◽  
Yong Wu ◽  
Yanzi Xu ◽  
Ying Zhi ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Charge Transport ◽  
Organic Semiconductors ◽  
Liquid Crystalline ◽  
Molecular Packing ◽  
Transfer Properties

Isomeric TF1 and TF2 with fused-thiophene cores were developed to investigate their molecular packing properties, liquid crystalline properties and also charge transfer properties.

Theoretical investigations into the charge transfer properties of thiophene α-substituted naphthodithiophene diimides: excellent n-channel and ambipolar organic semiconductors

2017 ◽  
Vol 19 (21) ◽  
pp. 13978-13993 ◽  
Author(s):  
Li-Fei Ji ◽  
Jian-Xun Fan ◽  
Shou-Feng Zhang ◽  
Ai-Min Ren
Keyword(s):  
Charge Transfer ◽  
Charge Transport ◽  
Transport Properties ◽  
Organic Semiconductors ◽  
Electronic Structures ◽  
Quantum Chemical ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Theoretical Investigations ◽  
Transfer Properties

The effects of substituents at the thiophene α-position of NDTI on the electronic structures, stability, molecular packing and the charge transport properties were investigated using quantum chemical methods.

Charge-Transport in Crystalline Organic Semiconductors with Liquid Crystalline Order.

ChemInform ◽  
2005 ◽  
Vol 36 (44) ◽  
Author(s):  
Panos Vlachos ◽  
Bassam Mansoor ◽  
Matthew P. Aldred ◽  
Mary O'Neill ◽  
Stephen M. Kelly
Keyword(s):  
Charge Transport ◽  
Organic Semiconductors ◽  
Liquid Crystalline ◽  
Crystalline Order

Growth direction dependent separate-channel charge transport in organic weak charge-transfer co-crystal of anthracene-DTTCNQ

2022 ◽  
Author(s):  
Hui Jiang ◽  
Jun Ye ◽  
Peng Hu ◽  
Shengli Zhu ◽  
Yanqin Liang ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Charge Transport ◽  
Electronic Properties ◽  
Single Crystals ◽  
Organic Semiconductors ◽  
Crystal Engineering ◽  
Molecular Crystal ◽  
Growth Direction ◽  
Weak Charge ◽  
Separate Channel

Co-crystallization is an efficient way of molecular crystal engineering to tune the electronic properties of organic semiconductors. In this work, we synthesized anthracene-4,8-bis(dicyanomethylene)4,8-dihydrobenzo[1,2-b:4,5-b’]-dithiophene (DTTCNQ) single crystals as a template to...

scholarly journals Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer

2017 ◽  
Vol 8 (4) ◽  
pp. 2597-2609 ◽  
Author(s):  
Kenley M. Pelzer ◽  
Álvaro Vázquez-Mayagoitia ◽  
Laura E. Ratcliff ◽  
Sergei Tretiak ◽  
Raymond A. Bair ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electron Transfer ◽  
Charge Transfer ◽  
Charge Transport ◽  
Ab Initio ◽  
Organic Semiconductors ◽  
Multiscale Approach ◽  
Classical Approach ◽  
Classical Molecular Dynamics

Using ab initio calculations of charges in PCBM fullerenes, a multiscale approach applies classical molecular dynamics to model charge transfer.

Surface equilibration mechanism controls the molecular packing of glassy molecular semiconductors at organic interfaces

2021 ◽  
Vol 118 (42) ◽  
pp. e2111988118
Author(s):  
Marie E. Fiori ◽  
Kushal Bagchi ◽  
Michael F. Toney ◽  
M. D. Ediger
Keyword(s):  
Organic Semiconductors ◽  
Physical Vapor Deposition ◽  
Liquid Crystalline ◽  
Glass Structure ◽  
Organic Substrate ◽  
Molecular Packing ◽  
Organic Interfaces ◽  
Superlattice Structures ◽  
Liquid Crystalline Materials ◽  
Underlying Substrate

Glasses prepared by physical vapor deposition (PVD) are anisotropic, and the average molecular orientation can be varied significantly by controlling the deposition conditions. While previous work has characterized the average structure of thick PVD glasses, most experiments are not sensitive to the structure near an underlying substrate or interface. Given the profound influence of the substrate on the growth of crystalline or liquid crystalline materials, an underlying substrate might be expected to substantially alter the structure of a PVD glass, and this near-interface structure is important for the function of organic electronic devices prepared by PVD, such as organic light-emitting diodes. To study molecular packing near buried organic–organic interfaces, we prepare superlattice structures (stacks of 5- or 10-nm layers) of organic semiconductors, Alq3 (Tris-(8-hydroxyquinoline)aluminum) and DSA-Ph (1,4-di-[4-(N,N-diphenyl)amino]styrylbenzene), using PVD. Superlattice structures significantly increase the fraction of the films near buried interfaces, thereby allowing for quantitative characterization of interfacial packing. Remarkably, both X-ray scattering and spectroscopic ellipsometry indicate that the substrate exerts a negligible influence on PVD glass structure. Thus, the surface equilibration mechanism previously advanced for thick films can successfully describe PVD glass structure even within the first monolayer of deposition on an organic substrate.

scholarly journals Charge transfer properties of two polymorphs of luminescent (2-fluoro-3-pyridyl)(2,2′-biphenyl)borinic 8-oxyquinolinate

2014 ◽  
Vol 16 (41) ◽  
pp. 22762-22774 ◽  
Author(s):  
Grzegorz Wesela-Bauman ◽  
Sergiusz Luliński ◽  
Janusz Serwatowski ◽  
Krzysztof Woźniak
Keyword(s):  
Charge Transfer ◽  
Charge Transport ◽  
Transport Properties ◽  
System P ◽  
Transfer Properties

First example of polymorphism and its impact on the charge transport properties of a model borinic quinolinate system.

scholarly journals Impact of n-Doping Mechanisms on the Molecular Packing and Electron Mobilities of Molecular Semiconductors for Organic Thermoelectrics

2022 ◽  
Author(s):  
Yan Zeng ◽  
Guangchao Han ◽  
Yuanping Yi
Keyword(s):  
Charge Transfer ◽  
Carrier Concentration ◽  
Organic Semiconductors ◽  
Electron Mobility ◽  
Molecular Packing ◽  
High Electron ◽  
Mobility Of Charge Carriers ◽  
N Doping ◽  
Molecular Semiconductor ◽  
The Impact

Electrical conductivity is one of the key parameters for organic thermoelectrics and depends on both the concentration and mobility of charge carriers. To increase the carrier concentration, molecular dopants have to be added into organic semiconductor materials, whereas the introduction of dopants can influence the molecular packing structures and hence carrier mobility of the organic semiconductors. Herein, we have theoretically investigated the impact of different n-doping mechanisms on molecular packing and electron transport properties by taking N-DMBI-H and Q-DCM-DPPTT respectively as representative n-dopant and molecular semiconductor. The results show that when the doping reactions and charge transfer spontaneously occur in the solution at room temperature, the oppositely charged dopant and semiconductor molecules will be tightly bound to disrupt the semiconductor to form long-range molecular packing, leading to a substantial decrease of electron mobility in the doped film. In contrast, when the doping reactions and charge transfer are activated by heating the doped film, the molecular packing of the semiconductor is slight affected and hence the electron mobility remains quite high. This work indicates that thermally-activated n-doping is an effective way to achieve both high carrier concentration and high electron mobility in n-type organic thermoelectric materials.

scholarly journals How to calculate charge mobility in molecular materials from surface hopping non-adiabatic molecular dynamics – beyond the hopping/band paradigm

2019 ◽  
Vol 21 (48) ◽  
pp. 26368-26386 ◽  
Author(s):  
Antoine Carof ◽  
Samuele Giannini ◽  
Jochen Blumberger
Keyword(s):  
Molecular Dynamics ◽  
Charge Transfer ◽  
Charge Transport ◽  
Organic Semiconductors ◽  
High Mobility ◽  
Molecular Materials ◽  
Surface Hopping ◽  
Charge Mobility

We present an efficient surface hopping approach tailored to study charge transport in high mobility organic semiconductors and discuss key improvements with regard to decoherence, trivial crossings and spurious charge transfer.

scholarly journals Investigating structure-charge transport relationships in thiophene substituted naphthyridine crystalline materials by computational model systems

2020 ◽  
Vol 22 (43) ◽  
pp. 25315-25324
Author(s):  
Madeline M. Lewis ◽  
Adeel A. Ahmed ◽  
Lisa Gerstmann ◽  
Jesus Calvo-Castro
Keyword(s):  
Charge Transfer ◽  
Computational Model ◽  
Charge Transport ◽  
Model Systems ◽  
Crystalline Materials ◽  
Transfer Properties

An in-depth evaluation of the charge transfer properties of naphthyridine-based systems is reported.

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