Addressing the Frenkel and charge transfer character of exciton states with a model Hamiltonian based on dimer calculations: Application to large aggregates of perylene bisimide

2021 ◽  
Vol 154 (12) ◽  
pp. 124101
Author(s):  
Sofia Canola ◽  
Giuseppe Bagnara ◽  
Yasi Dai ◽  
Gaetano Ricci ◽  
Alessandro Calzolari ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Perylene Bisimide ◽  
Model Hamiltonian

scholarly journals An In-Situ Reaction Route to Molecular Level Dispersed Bisimide and ZnO Nanorod Hybrids with Efficient Photo-Induced Charge Transfer

2021 ◽  
Vol 16 (1) ◽  
Author(s):  
Chunzheng Lv ◽  
Lirong He ◽  
Jiahong Tang ◽  
Feng Yang ◽  
Chuhong Zhang
Keyword(s):  
Charge Transfer ◽  
Electric Field ◽  
Self Assembly ◽  
Molecular Level ◽  
Surface Photovoltage ◽  
Zno Nanorod ◽  
In Situ Reaction ◽  
Perylene Bisimide ◽  
Induced Charge

AbstractAs an important photoconductive hybrid material, perylene/ZnO has attracted tremendous attention for photovoltaic-related applications, but generally faces a great challenge to design molecular level dispersed perylenes/ZnO nanohybrids due to easy phase separation between perylenes and ZnO nanocrystals. In this work, we reported an in-situ reaction method to prepare molecular level dispersed H-aggregates of perylene bisimide/ZnO nanorod hybrids. Surface photovoltage and electric field-induced surface photovoltage spectrum show that the photovoltage intensities of nanorod hybrids increased dramatically for 100 times compared with that of pristine perylene bisimide. The enhancement of photovoltage intensities resulting from two aspects: (1) the photo-generated electrons transfer from perylene bisimide to ZnO nanorod due to the electric field formed on the interface of perylene bisimide/ZnO; (2) the H-aggregates of perylene bisimide in ZnO nanorod composites, which is beneficial for photo-generated charge separation and transportation. The introduction of ordered self-assembly thiol-functionalized perylene-3,4,9,10-tetracarboxylic diimide (T-PTCDI)/ ZnO nanorod composites induces a significant improvement in incident photo-to-electron conversion efficiency. This work provides a novel mentality to boost photo-induced charge transfer efficiency, which brings new inspiration for the preparation of the highly efficient solar cell.

Charge Transfer in Supramolecular Coaggregates of Oligo(p-Phenylene Vinylene) and Perylene Bisimide in Water

ChemPhysChem ◽  
2005 ◽  
Vol 6 (10) ◽  
pp. 2029-2031 ◽  
Author(s):  
Edwin H. A. Beckers ◽  
Pascal Jonkheijm ◽  
Albertus P. H. J. Schenning ◽  
Stefan C. J. Meskers ◽  
René A. J. Janssen
Keyword(s):  
Charge Transfer ◽  
Phenylene Vinylene ◽  
Perylene Bisimide

Halochromic and hydrochromic squaric acid functionalized perylene bisimide

2015 ◽  
Vol 51 (36) ◽  
pp. 7661-7664 ◽  
Author(s):  
Takeshi Maeda ◽  
Frank Würthner
Keyword(s):  
Charge Transfer ◽  
Intramolecular Charge Transfer ◽  
Solvent Polarity ◽  
Squaric Acid ◽  
Perylene Bisimide

A squaric acid functionalized perylene bisimide senses solvent polarity, pH and humidity through the intramolecular charge transfer initiated by protonation/deprotonation.

Reaction of tetrachlorinated perylene bisimide in a strong base to form an asymmetric compound with charge transfer optical properties

2013 ◽  
Vol 49 (98) ◽  
pp. 11560 ◽  
Author(s):  
Wenqiang Zhang ◽  
Xuehong Zhou ◽  
Zengqi Xie ◽  
Bing Yang ◽  
Linlin Liu ◽  
...  
Keyword(s):  
Optical Properties ◽  
Charge Transfer ◽  
Strong Base ◽  
Perylene Bisimide

A perylene bisimide derivative with a LUMO level of −4.56 eV for non-fullerene solar cells

2016 ◽  
Vol 4 (19) ◽  
pp. 4134-4137 ◽  
Author(s):  
Yaping Yu ◽  
Fan Yang ◽  
Yunjing Ji ◽  
Yonggang Wu ◽  
Andong Zhang ◽  
...  
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
Conjugated Polymers ◽  
Power Conversion ◽  
Perylene Bisimide ◽  
Efficient Charge ◽  
Lumo Level ◽  
Conversion Efficiencies

Conjugated polymers with LUMO levels of −4.00 eV combined with a newly designed perylene bisimide compound with a LUMO level of −4.56 eV were found to have efficient charge transfer and provide power conversion efficiencies up to 1.4% in solar cells.

Third-Order Optical Susceptibilities of Molecular and Polymeric Materials. Symmetry, Frequency, and Chromophore Structure Dependence as Probed by π-Electron Theory

1988 ◽  
Vol 134 ◽  
Author(s):  
D. Li ◽  
T. J. Marks ◽  
M. A. Ratner
Keyword(s):  
Perturbation Theory ◽  
Charge Transfer ◽  
Polymeric Materials ◽  
Molecular Structures ◽  
Conjugation Length ◽  
Third Order ◽  
Electron Theory ◽  
Electron Model ◽  
Structure Dependence ◽  
Model Hamiltonian

ABSTRACTThird-order optical susceptibilities (γijkl) can be efficiently analyzed for a variety of molecular structures employing perturbation theory and a PPP-SCF-SECI-DECI π-electron model Hamiltonian. The key, frequency tripling second hyperpolarizability γijkl(−3ω;ω,ω,ω) is calculated with full single and double CI. It is found that double excitations play a major role in third-order processes, and that γijkl, like the polarizability αij, is sensitive largely to the overall size (volume) of the π system, although charge transfer excitations may also contribute. The frequency dependence of v and correlations between γijkl and conjugation length are found for a series of trans polyenes.

Nonlinear Optical Materials Based on Benzobisthiazole. Electronic Structure/Molecular Architecture/Polarizability/Hyperpolarizability Relationships Derived from π-Electron Theory

1987 ◽  
Vol 109 ◽  
Author(s):  
Dequan Li ◽  
T. J. Marks ◽  
M. A. Ratner
Keyword(s):  
Charge Transfer ◽  
Optical Materials ◽  
Electron Cloud ◽  
Nonlinear Optical Materials ◽  
Molecular Architecture ◽  
Electron Theory ◽  
Electron Model ◽  
Molecular Dipole ◽  
Model Hamiltonian ◽  
Donor Acceptor

ABSTRACTFactors contributing to the polarizability (αij) and frequencydoubling hyperpolarizability (βijk) of 2-(p-dimethylaminophenyl)-6-(pnitrophenyl) benzo(l,2-d:4,5-d′ )blsthiazole (DNBT) are analyzed via perturbation theory and the PPP-SCF-MECI π-electron model Hamiltonian. While the observable part of β (βvec) is clearly identifiable with a small number of charge transfer excitations along the molecular dipole direction, a (and by inference, the second-order hyperpolarizability γ) is more closely related to the overall size (volume) of the π-electron cloud. As a consequence, βvec is far more sensitive to molecular distortions which affect donor-acceptor charge transfer interactions than is π. The more sensitive frequency dependence of βvec can be understood in terms of the three-photon character of this nonlinearity.

ChemInform Abstract: Reaction of Tetrachlorinated Perylene Bisimide in a Strong Base to Form an Asymmetric Compound with Charge Transfer Optical Properties.

ChemInform ◽  
2014 ◽  
Vol 45 (14) ◽  
pp. no-no
Author(s):  
Wenqiang Zhang ◽  
Xuehong Zhou ◽  
Zengqi Xie ◽  
Bing Yang ◽  
Linlin Liu ◽  
...  
Keyword(s):  
Optical Properties ◽  
Charge Transfer ◽  
Strong Base ◽  
Perylene Bisimide

scholarly journals Revisiting the Role of Charge Transfer and Local Excitations in Thermally Activated Delayed Fluorescence

2022 ◽  
Author(s):  
Leonardo Evaristo de Sousa ◽  
Piotr de Silva
Keyword(s):  
Charge Transfer ◽  
Excited States ◽  
Delayed Fluorescence ◽  
Equilibrium Geometry ◽  
Thermally Activated Delayed Fluorescence ◽  
Thermally Activated ◽  
Model Hamiltonian ◽  
The Difference ◽  
Triplet Excitons

Thermally activated delayed fluorescence (TADF) is a phenomenon that relies on the upconversion of triplet excitons to singlet excitons by means of reverse intersystem crossing (rISC). It has been shown both experimentally and theoretically that the TADF mechanism depends on the interplay between charge transfer and local excitations. However, the difference between the diabatic and adiabatic character of the involved excited states is rarely discussed in the literature. Here, we develop a diabatization procedure to implement a 4-state model Hamiltonian to a set of TADF molecules. We provide physical interpretation for the Hamiltonian elements and show their dependence on the electronic state of the equilibrium geometry. We also demonstrate how vibrations affect TADF efficiency by modifying the diabatic decomposition of the molecule. Finally, we provide a simple model that connects the diabatic Hamiltonian to the electronic properties relevant to TADF and show how such relationship translates into different optimization strategies for rISC, fluorescence and overall TADF performance.

Solvent-Modulated Charge-Transfer Resonance Enhancement in the Excimer State of a Bay-Substituted Perylene Bisimide Cyclophane

2019 ◽  
Vol 10 (8) ◽  
pp. 1919-1927 ◽  
Author(s):  
Woojae Kim ◽  
Agnieszka Nowak-Król ◽  
Yongseok Hong ◽  
Felix Schlosser ◽  
Frank Würthner ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Perylene Bisimide ◽  
Resonance Enhancement
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