On donor–acceptor-bridging intramolecular hydrogen bonds in NIR-TADF molecules

Weber, Fabian; Mori, Hirotoshi

doi:10.1039/d2ra07450h

Cited by 2 publications

(2 citation statements)

References 15 publications

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“…So, if the reorganization energy of electrons and holes is large, charge movement will be considerably reduced and vice versa. Fundamentally, there are two types of reorganizational energy: internal and external 76,101,102 . The second one is omitted here because it is greatly influenced and regulated by some outside causes like polarization and cannot be properly determined by computational methods.…”

Section: Resultsmentioning

confidence: 99%

“…Fundamentally, there are two types of reorganizational energy: internal and external. 76,101,102 The second one is omitted here because it is greatly influenced and regulated by some outside causes like polarization and cannot be properly determined by computational methods. The internal reorganization energy of compounds is the main emphasis because it provides details on a molecule's charge transfer properties.…”

Section: Reorganization Energymentioning

confidence: 99%

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Theoretical investigation of substituted end groups in thiophene‐phenyl‐thiophene (TPT) derivatives for high efficiency organic solar cells

Sadiq,

Khera,

Tawfeek

et al. 2024

J of Physical Organic Chem

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The field of organic solar cells has witnessed notable advancements in the past few years, mostly due to the development of novel materials for the active layer. The current investigations reveal the potential of nine previously unexplored molecules (TP1–TP9) designed by end group modification of TPT4F molecule. These molecules were investigated at MPW1PW91/6‐31G (d, p) with DFT and TD‐DFT approach to study the various photovoltaic and geometrical parameters. The results obtained through computations indicated improvement in the investigated parameters. The terminal group modification shifted the absorption maximum towards longer wavelength in the UV‐visible region. Highly conjugated modified acceptors reduced the band gap. The lower excitation energies increased the rate of charge transfer. The designed molecules showed improved excited state lifetime in comparison to the reference. The open circuit voltage was determined using the PTB7 polymer, which exhibited a noticeable improvement, especially in TP1 (1.70 eV), TP3 (1.75 eV), TP4 (1.68 eV), TP6 (1.85 eV), and TP7 (1.75 eV) when compared with reference (1.59 eV). Moreover, charge transfer investigations of designed molecules with PTB7 complex were performed by analyzing the concentration of charge transfer over molecular orbitals, that is, HOMO to LUMO. All of the preceding investigations targeted to achieve high‐efficiency organic cells reveal that the altered molecules can be considered effective candidates to tackle future energy problems.

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Section: Resultsmentioning

confidence: 99%

Section: Reorganization Energymentioning

confidence: 99%

Theoretical investigation of substituted end groups in thiophene‐phenyl‐thiophene (TPT) derivatives for high efficiency organic solar cells

Sadiq,

Khera,

Tawfeek

et al. 2024

J of Physical Organic Chem

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Constructing High‐Efficiency Orange‐Red Thermally Activated Delayed Fluorescence Polymers by Excited State Energy Levels Regulation via Backbone Engineering

Hua

Liu

Zhao

et al. 2023

Adv Funct Materials

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Thermally activated delayed fluorescence (TADF) materials have attracted extensive attention because of their 100% theoretical exciton utilization. Solution‐processable orange‐red TADF polymers are one of indispensable participants. Herein, a series of orange‐red TADF polymers with dibenzothiophene (DBT) and carbazole (Cz) units as joint backbones are synthesized. Their performance can be successfully optimized by regulating the connection positions of DBT units through backbone engineering. It is found that the pNAI37 series with DBT units embedded in the polymeric backbones at the 3, 7 sites display a better performance than those connected at the 2, 8 sites. The optimal polymer, pNAI3705, exhibits a better excited state nature, leading to the photoluminescence quantum yield of 60%. Consequently, pNAI3705 based organic light‐emitting diodes reach a maximum external quantum efficiency of 20.16%, and maintain 10.61% at 500 cd m−2, which is in first tier among orange‐red polymers. These results unambiguously suggest the potential application of the combined DBT and Cz backbones in TADF polymers. This design strategy may provide a versatile approach for optimizing the properties of TADF polymers through backbone engineering.

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On donor–acceptor-bridging intramolecular hydrogen bonds in NIR-TADF molecules

Abstract: Following a report that highlights the importance of intramolecular hydrogen bonds for improved NIR-TADF efficiency, an intramolecularly doubly hydrogen-bonded base design is investigated and compared to singly and non-bonded derivatives.

Cited by 2 publications

References 15 publications

Theoretical investigation of substituted end groups in thiophene‐phenyl‐thiophene (TPT) derivatives for high efficiency organic solar cells

Theoretical investigation of substituted end groups in thiophene‐phenyl‐thiophene (TPT) derivatives for high efficiency organic solar cells

Constructing High‐Efficiency Orange‐Red Thermally Activated Delayed Fluorescence Polymers by Excited State Energy Levels Regulation via Backbone Engineering

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