scholarly journals Hot and Cold Charge-Transfer Mechanisms in Organic Photovoltaics: Insights into the Excited States of Donor/Acceptor Interfaces

2017 ◽  
Vol 8 (19) ◽  
pp. 4727-4734 ◽  
Author(s):  
Daniele Fazzi ◽  
Mario Barbatti ◽  
Walter Thiel
Keyword(s):  
Charge Transfer ◽  
Excited States ◽  
Organic Photovoltaics ◽  
Cold Charge ◽  
Donor Acceptor ◽  
Transfer Mechanisms

scholarly journals Rational Design of TADF Polymers Using a Donor-Acceptor Monomer with Enhanced TADF Efficiency Induced by the Energy Alignment of Charge Transfer and Local Triplet Excited States

2016 ◽  
Vol 4 (4) ◽  
pp. 597-607 ◽  
Author(s):  
Roberto S. Nobuyasu ◽  
Zhongjie Ren ◽  
Gareth C. Griffiths ◽  
Andrei S. Batsanov ◽  
Przemyslaw Data ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Excited States ◽  
Rational Design ◽  
Donor Acceptor ◽  
Triplet Excited States

scholarly journals Charge-transfer excited states in the donor/acceptor interface from large-scale GW calculations

2019 ◽  
Vol 151 (11) ◽  
pp. 114109 ◽  
Author(s):  
Takatoshi Fujita ◽  
Yoshifumi Noguchi ◽  
Takeo Hoshi
Keyword(s):  
Charge Transfer ◽  
Excited States ◽  
Large Scale ◽  
Donor Acceptor

scholarly journals Rational Design of TADF Polymers Using a Donor–Acceptor Monomer with Enhanced TADF Efficiency Induced by the Energy Alignment of Charge Transfer and Local Triplet Excited States

2016 ◽  
Vol 4 (5) ◽  
pp. 653-653 ◽  
Author(s):  
Roberto S. Nobuyasu ◽  
Zhongjie Ren ◽  
Gareth C. Griffiths ◽  
Andrei S. Batsanov ◽  
Przemyslaw Data ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Excited States ◽  
Rational Design ◽  
Donor Acceptor ◽  
Triplet Excited States

Wechselwirkungen in Kristallen, 88 [1 - 3] Donator/Akzeptor - Komplexe von Alkylbenzolen, Pyren oder Perylen mit Tetrahalogen-p-benzochinonen: Strukturen und Eigenschaften / Interactions in Crystals, 88 [1 -3] Donor/Acceptor Complexes of Alkylbenzenes, Pyrene or Perylene and Tetrahalogen-p-benzoquinones: Structures and Properties

1996 ◽  
Vol 51 (11) ◽  
pp. 1521-1537 ◽  
Author(s):  
Hans Bock ◽  
Mark Sievert ◽  
Holger Schödel ◽  
Markus Kleine
Keyword(s):  
Crystal Structure ◽  
Charge Transfer ◽  
Complex Formation ◽  
Excited States ◽  
Structure Data ◽  
Structural Changes ◽  
Crystal Structure Data ◽  
Reduction Potentials ◽  
Structures And Properties ◽  
Donor Acceptor

The following mixed-stack donor/acceptor complexes {D · · · A }∞ have been crystallized and their structures determined: { 1 ,2,4,5-tetramethylbenzene · · · tetrabromo-p -benzoquinone}∞ , {hexamethylbenzene · · · tetrabromo-p-benzoquinone}∞ , { ( 1 ,2 ,4,5-tetramethyl-benzene)2 · · · tetrachloro -p -benzoquinone}∞ , {pyrene · · · tetrafluoro-p-benzoquinone}∞ , {pyrene · · · tetrabromo-p-benzoquinone}∞ and {perylene · · · tetrabromo-p-benzoquinone}∞ . They exhibit an interesting lattice packing, especially the 2:1 tripeldecker sandwich of tetrachloro-p-benzoquinone, which crystallizes in a herringbone pattern. Their interplanar distances are around 340 pm, i. e. two van der Waals π radii. None of them , however, exhibits in neither the donor nor the acceptor components significant structural changes due to complex formation. Their colours range from orange-red to black in the crystal and to green in H2CCl2 solution. Their long-wavelengths charge transfer absorption maxim a correspond to a lowering in excitation energy of up to 2 eV relative to that of the components. The different charge transfer in the ground and excited states of the donor/acceptor complexes investigated is further discussed referring to data such as cyclovoltammetric reduction potentials as w ell as to results from semiempirical calculations based on the crystal structure data determined and including configuration interaction.

Transitioning from Intraligand π,π* to Charge-Transfer Excited States Using Thiophene-Based Donor–Acceptor Systems

2020 ◽  
Vol 60 (1) ◽  
pp. 130-139
Author(s):  
James R. W. McLay ◽  
Joshua J. Sutton ◽  
Georgina E. Shillito ◽  
Christopher B. Larsen ◽  
Gregory S. Huff ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Excited States ◽  
Donor Acceptor

Lower Limits for Non-Radiative Recombination Loss in Organic Donor/Acceptor Complexes

2021 ◽  
Author(s):  
Yun Liu ◽  
Zilong Zheng ◽  
Veaceslav Coropceanu ◽  
Jean-Luc Bredas ◽  
David S Ginger
Keyword(s):  
Charge Transfer ◽  
Organic Photovoltaics ◽  
Radiative Recombination ◽  
Radiative Transition ◽  
Transition Rates ◽  
Recombination Loss ◽  
Organic Systems ◽  
Donor Acceptor ◽  
Lower Limits

Understanding the factors controlling radiative and non-radiative transition rates for charge transfer states in organic systems is important for applications ranging from organic photovoltaics (OPV) to lasers and LEDs. We...

scholarly journals Predicting Excitation Energies of Twisted Intramolecular Charge-Transfer States with Time-Dependent Density Functional Theory: Comparison with Experimental Measurements in the Gas-Phase and Solvents Ranging from Hexanes to Acetonitrile

2020 ◽  
Author(s):  
James Shee ◽  
Martin Head-Gordon
Keyword(s):  
Charge Transfer ◽  
Gas Phase ◽  
Excited States ◽  
Linear Response ◽  
Density Functional ◽  
Intramolecular Charge Transfer ◽  
Experimental Measurements ◽  
Excitation Energies ◽  
Donor And Acceptor ◽  
Donor Acceptor

Electronically-excited states characterized by intramolecular charge-transfer play an essential role in many biological processes and optical devices. The ability to make quantitative ab initio predictions of the relative energetics involved is a challenging yet desirable goal, especially for large molecules in solution. In this work we present a data set of 61 experimental measurements of absorption and emission processes, both in the gas phase and solvents representing a broad range of polarities, which involve intramolecular charge-transfer mediated by a non-zero, “twisted” dihedral angle between one or more donor and acceptor subunits. Among a variety of density functionals investigated within the framework of linear-response theory, the “optimally tuned” LRC-ωPBE functional, which utilizes a system-specific yet non-empirical procedure to specify the range-separation parameter, emerges as the preferred choice. For the entire set of excitation energies, involving changes in dipole moment ranging from 4 to >20 Debye, the mean signed and absolute errors are 0.02 and 0.18 eV, respectively (compared, e.g., to -0.30 and 0.30 for PBE0, 0.44 and 0.47 for LRC-ωPBEh, 0.83 and 0.83 for ωB97X-V). The performance of polarizable continuum solvation models for these charge-transfer excited states is closely examined, and clear trends emerge when measurements corresponding to the four small DMABN-like molecules and a charged species are excluded. We make the case that the large errors found only for small molecules in the gas phase and weak solvents cannot be expected to improve via the optimal tuning procedure, which enforces a condition that is exact only in the wellseparated donor-acceptor limit, and present empirical evidence implicating the outsized importance for small donor-acceptor systems of relaxation effects that cannot be accounted for by linear-response TDDFT within the adiabatic approximation. Finally, we demonstrate the utility of the optimally tuned density functional approach by targeting the charge-transfer states of a large biomimetic model system for light-harvesting structures in Photosystem II.

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