scholarly journals Interplay between Charge Carrier Mobility, Exciton Diffusion, Crystal Packing, and Charge Separation in Perylene Diimide-Based Heterojunctions

2019 ◽  
Vol 2 (11) ◽  
pp. 8010-8021 ◽  
Author(s):  
Kevin M. Felter ◽  
Valentina M. Caselli ◽  
D. Deniz Günbaş ◽  
Tom J. Savenije ◽  
Ferdinand C. Grozema
Keyword(s):  
Charge Carrier ◽  
Charge Separation ◽  
Carrier Mobility ◽  
Crystal Packing ◽  
Charge Carrier Mobility ◽  
Perylene Diimide ◽  
Exciton Diffusion

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 Charge Separation and Charge Carrier Mobility in Photocatalytic Metal‐Organic Frameworks

2020 ◽  
Vol 30 (49) ◽  
pp. 2003792
Author(s):  
Maria Fumanal ◽  
Andres Ortega‐Guerrero ◽  
Kevin Maik Jablonka ◽  
Berend Smit ◽  
Ivano Tavernelli
Keyword(s):  
Charge Carrier ◽  
Charge Separation ◽  
Carrier Mobility ◽  
Metal Organic Frameworks ◽  
Charge Carrier Mobility ◽  
Metal Organic

Theoretical investigations of the substituent effect on the electronic and charge transport properties of butterfly molecules

2019 ◽  
Vol 43 (31) ◽  
pp. 12440-12452
Author(s):  
Lijuan Wang ◽  
Jianhong Dai ◽  
Yan Song
Keyword(s):  
Charge Carrier ◽  
Charge Transport ◽  
Transport Properties ◽  
Substituent Effect ◽  
Carrier Mobility ◽  
Crystal Packing ◽  
Charge Carrier Mobility ◽  
Theoretical Investigations

Introducing different substituents into the pyrene core leads to different crystal packing motifs, and the charge carrier mobility can be effectively modulated by the introduction of electron-donating and electron-withdrawing groups.

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>

On the role of local charge carrier mobility in the charge separation mechanism of organic photovoltaics

2015 ◽  
Vol 17 (27) ◽  
pp. 17778-17784 ◽  
Author(s):  
Saya Yoshikawa ◽  
Akinori Saeki ◽  
Masahiko Saito ◽  
Itaru Osaka ◽  
Shu Seki
Keyword(s):  
Charge Carrier ◽  
Charge Separation ◽  
Carrier Mobility ◽  
Charge Carrier Mobility ◽  
Transport Processes ◽  
Organic Photovoltaic ◽  
Separation Mechanism ◽  
Geminate Recombination ◽  
Local Charge

Although the charge separation (CS) and transport processes that compete with geminate and non-geminate recombination are commonly regarded as the governing factors of organic photovoltaic (OPV) efficiency, the details of the CS mechanism remain largely unexplored.

Cooperative supramolecular polymerization of a perylene diimide derivative and its impact on electron-transporting properties

2017 ◽  
Vol 19 (46) ◽  
pp. 31024-31029 ◽  
Author(s):  
Dipankar Basak ◽  
Deep Sankar Pal ◽  
Tsuneaki Sakurai ◽  
Satoru Yoneda ◽  
Shu Seki ◽  
...  
Keyword(s):  
Charge Carrier ◽  
Building Block ◽  
Carrier Mobility ◽  
Charge Carrier Mobility ◽  
Perylene Diimide ◽  
Supramolecular Polymerization

H-bonding-promoted supramolecular polymerization of a perylene diimide (PDI) building block and its impact on charge carrier mobility.

scholarly journals High charge carrier mobility and efficient charge separation in highly soluble perylenetetracarboxyl-diimides

2014 ◽  
Vol 50 (38) ◽  
pp. 4955-4958 ◽  
Author(s):  
D. Deniz Günbaş ◽  
Chenming Xue ◽  
Sameer Patwardhan ◽  
Maria C. Fravventura ◽  
Hao Zhang ◽  
...  
Keyword(s):  
Charge Carrier ◽  
Charge Separation ◽  
Carrier Mobility ◽  
Charge Carrier Mobility ◽  
Charge Mobility ◽  
High Charge ◽  
Efficient Charge ◽  
High Charge Carrier Mobility

In this communication we report on the synthesis and charge mobility of highly soluble perylenebisimid derivatives.

Herringbone to cofacial solid state packing via H-bonding in diketopyrrolopyrrole (DPP) based molecular crystals: influence on charge transport

2015 ◽  
Vol 51 (1) ◽  
pp. 97-100 ◽  
Author(s):  
Joydeep Dhar ◽  
Durga Prasad Karothu ◽  
Satish Patil
Keyword(s):  
Solid State ◽  
Charge Carrier ◽  
Charge Transport ◽  
Carrier Mobility ◽  
Crystal Packing ◽  
Molecular Crystals ◽  
Charge Carrier Mobility ◽  
Molecular Materials

A change in crystal packing from herringbone to cofacial via H-bonding improves charge carrier mobility in diketopyrrolopyrrole based molecular materials.

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