The promotion effects of thionation and isomerization on charge carrier mobility in naphthalene diimide crystals

2017 ◽  
Vol 19 (41) ◽  
pp. 28175-28181 ◽  
Author(s):  
Daoyuan Zheng ◽  
Mingxing Zhang ◽  
Guangjiu Zhao
Keyword(s):  
Charge Carrier ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Carrier Mobility ◽  
Charge Carrier Mobility ◽  
Naphthalene Diimide

Herein, the promotion effects of thionation and isomerization on the carrier mobility properties of naphthalene diimide and thionated naphthalene diimide crystals were investigated in detail based on the Marcus–Hush theory and quantum-chemical calculations.

Charge carrier mobility in sulphonated and non-sulphonated Ni phthalocyanines: experiment and quantum chemical calculations

2009 ◽  
Vol 72 (3) ◽  
pp. 385-395 ◽  
Author(s):  
J. Šebera ◽  
S. Nešpůrek ◽  
I. Kratochvílová ◽  
S. Záliš ◽  
G. Chaidogiannos ◽  
...  
Keyword(s):  
Charge Carrier ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Carrier Mobility ◽  
Charge Carrier Mobility

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>

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.

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