scholarly journals Ultrafast estimation of electronic couplings for electron transfer between pi-conjugated organic molecules. II

2021 ◽  
Author(s):  
Orestis George Ziogos ◽  
Jochen Blumberger
Keyword(s):  
Electron Transfer ◽  
Organic Molecules ◽  
Conjugated Organic Molecules ◽  
Pi Conjugated

Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II

2015 ◽  
Vol 17 (22) ◽  
pp. 14342-14354 ◽  
Author(s):  
Adam Kubas ◽  
Fruzsina Gajdos ◽  
Alexander Heck ◽  
Harald Oberhofer ◽  
Marcus Elstner ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Ab Initio ◽  
Organic Molecules ◽  
Electronic Coupling ◽  
Matrix Elements ◽  
Coupling Matrix ◽  
Conjugated Organic Molecules ◽  
Molecular Electron ◽  
Molecular Charge ◽  
High Level

The accuracy of DFT-based approaches is assessed for calculation of electronic coupling matrix elements for molecular electron transfer. Benchmark ab initio calculations show that they give reliable results for a series of π-conjugated organic molecules, relevant to semiconducting organic materials.

Ultrafast Estimation of Electronic Couplings for Electron Transfer between π-Conjugated Organic Molecules

2014 ◽  
Vol 10 (10) ◽  
pp. 4653-4660 ◽  
Author(s):  
Fruzsina Gajdos ◽  
Siim Valner ◽  
Felix Hoffmann ◽  
Jacob Spencer ◽  
Marian Breuer ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Organic Molecules ◽  
Conjugated Organic Molecules

Optically induced electron transfer from conjugated organic molecules to charged metal clusters

2003 ◽  
Vol 441 (1-2) ◽  
pp. 145-149 ◽  
Author(s):  
N. Koch ◽  
A.C. Dürr ◽  
J. Ghijsen ◽  
R.L. Johnson ◽  
J.-J. Pireaux ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Organic Molecules ◽  
Metal Clusters ◽  
Conjugated Organic Molecules ◽  
Optically Induced

scholarly journals Molecular Engineering for High-Performance Fullerene Broadband Photodetector

2021 ◽  
Author(s):  
Mingming Su ◽  
Yajing Hu ◽  
Ao Yu ◽  
Zhiyao Peng ◽  
Wangtao Long ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Low Temperature ◽  
Electron Acceptor ◽  
Photoinduced Electron Transfer ◽  
High Performance ◽  
Organic Molecules ◽  
Low Cost ◽  
Molecular Engineering ◽  
Temperature Requirement ◽  
High Flexibility

Broadband photodetectors fabricated with organic molecules have the advantages of low cost, high flexibility, easy processing and low-temperature requirement. Fullerene molecules, due to the electron acceptor and photoinduced electron transfer...

scholarly journals An investigation of the interrelationships between linear and nonlinear polarizabilities and bond-length alternation in conjugated organic molecules

1993 ◽  
Vol 90 (23) ◽  
pp. 11297-11301 ◽  
Author(s):  
C B Gorman ◽  
S R Marder
Keyword(s):  
Bond Length ◽  
Organic Molecules ◽  
Computational Method ◽  
Bond Length Alternation ◽  
Conjugated Molecules ◽  
Conjugated Organic Molecules ◽  
Alpha Beta ◽  
Relationship Of ◽  
The Relationship ◽  
Observable Parameter

A computational method was devised to explore the relationship of charge separation, geometry, molecular dipole moment (mu), polarizability (alpha), and hyperpolariz-abilities (beta, gamma) in conjugated organic molecules. We show that bond-length alternation (the average difference in length between single and double bonds in the molecule) is a key structurally observable parameter that can be correlated with hyperpolarizabilities and is thus relevant to the optimization of molecules and materials. By using this method, the relationship of bond-length alternation, mu, alpha, beta, and gamma for linear conjugated molecules is illustrated, and those molecules with maximized alpha, beta, and gamma are described.

Influence of conjugation length on ultrafast electronic tunneling in organic semiconductor thin films

2018 ◽  
Vol 20 (38) ◽  
pp. 25085-25095 ◽  
Author(s):  
Vincent V. Duong ◽  
Alexander L. Ayzner
Keyword(s):  
Molecular Electronics ◽  
Organic Molecules ◽  
Electron Delocalization ◽  
Conjugation Length ◽  
Conjugated Organic Molecules ◽  
Rate Limiting Step ◽  
Limiting Step ◽  
Semiconductor Thin Films ◽  
Electronic Tunneling ◽  
Rate Limiting

Electron delocalization in conjugated organic molecules is a rate-limiting step in maximizing the photo conversion efficiency of next generation photovoltaics and molecular electronics.

Chemical sensors based on π-conjugated organic molecules and gold nanoparticles

2009 ◽  
Vol 52 (6) ◽  
pp. 715-730 ◽  
Author(s):  
MingJian Yuan ◽  
YongJun Li ◽  
HuiBiao Liu ◽  
YuLiang Li
Keyword(s):  
Gold Nanoparticles ◽  
Chemical Sensors ◽  
Organic Molecules ◽  
Conjugated Organic Molecules

Characterization of step-edge barrier crossing of para-sexiphenyl on the ZnO (101̄0) surface

2016 ◽  
Vol 18 (36) ◽  
pp. 25329-25341 ◽  
Author(s):  
Karol Palczynski ◽  
Philipp Herrmann ◽  
Georg Heimel ◽  
Joachim Dzubiella
Keyword(s):  
Thin Film ◽  
Mass Transport ◽  
Organic Molecules ◽  
Optoelectronic Devices ◽  
Thin Film Deposition ◽  
Essential Elements ◽  
Transport Processes ◽  
Film Deposition ◽  
Conjugated Organic Molecules

Mass transport processes of conjugated organic molecules (COMs) on inorganic surfaces are essential elements in thin film deposition for hybrid optoelectronic devices.

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