Towards red thermally activated delayed fluorescence emitter: Molecular design and property prediction of phenothiazine-triphenyltriazine derivative

An, L.; Su, Rong; Sun, Yao; Song, Chongping; Wang, Qinggao

doi:10.1016/j.comptc.2023.114277

Cited by 2 publications

(1 citation statement)

References 72 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The choice of λ within the established range of 0.1-0.2 eV aligns with previously reported similar molecules and is rooted in its recognized reliability for predicting rISC rates. To ensure consistency and comparability in our calculations, we adopted an effective λ value of 0.1 eV, [57][58][59][60] and the temperature (T) was maintained at 300 K.…”

Section: Reverse Intersystem Crossing (Risc) Rates Determinationmentioning

confidence: 99%

Exploring the Theoretical Foundations of Thermally Activated Delayed Fluorescence (TADF) Emission: A Comprehensive TD‐DFT Study on Phenothiazine Systems

Banerjee,

Anoop

2024

Chemistry A European J

View full text Add to dashboard Cite

This study conducts a thorough theoretical investigation of Thermally Activated Delayed Fluorescence (TADF) in phenothiazine‐based systems, examining ten molecular configurations recognized experimentally as TADF‐active. Employing Time‐Dependent Density Functional Theory (TD‐DFT), our analysis spans the investigation of singlet‐triplet energy gaps ($\Delta E_{ST}$), spin‐orbit coupling, and excitation characteristics using Multiwfn. This approach validates the adherence to El Sayed's rule across these systems but also provides a detailed understanding of charge transfer dynamics, as visualized through heat maps. A significant aspect of our study is the exploration of different oxidation states of sulfur and site substitutions on phenothiazine. This systematic variation aims to identify additional TADF‐active compounds, drawing parallels with properties characterizing other known TADF emitters. Our investigation into Reverse Intersystem Crossing (rISC) rates and the analysis of dihedral angles in relation to $\Delta E_{ST}$ values offer nuanced insights into the TADF behaviours of these molecules. By integrating rigorous computational analysis, we provide a foundational understanding that enhances the design and optimization of phenothiazine‐based materials for optoelectronic applications. This work not only advances our theoretical understanding of TADF in phenothiazine derivatives but also serves as a guide for experimentalists and industry professionals in the strategic design of new TADF materials.

show abstract

Section: Reverse Intersystem Crossing (Risc) Rates Determinationmentioning

confidence: 99%

Exploring the Theoretical Foundations of Thermally Activated Delayed Fluorescence (TADF) Emission: A Comprehensive TD‐DFT Study on Phenothiazine Systems

Banerjee,

Anoop

2024

Chemistry A European J

View full text Add to dashboard Cite

show abstract

Structure Engineering of Acridine Donor to Optimize Color Purity of Blue Thermally Activated Delayed Fluorescence Emitters

Jiang,

Jin,

Ren

et al. 2024

Chemistry A European J

View full text Add to dashboard Cite

9,9‐Dimethyl‐9,10‐dihydroacridine (DMAC) is one of the most widely used electron donor for constructing high‐performance thermally activated delayed fluorescence (TADF) emitters. However, DMAC‐based emitters often suffer from the imperfect color purity, particularly in blue emitters, due to its strong electron‐donating capability. To modulate donor strength, 2,7‐F‐Ph‐DMAC and 2,7‐CF3‐Ph‐DMAC were designed by introducing the electron‐withdrawing 2‐fluorophenyl and 2‐(trifluoromethyl)phenyl at the 2,7‐positions of DMAC. These donors were used, in combination with 2,4,6‐triphenyl‐1,3,5‐triazine (TRZ) acceptor, to develop novel TADF emitters 2,7‐F‐Ph‐DMAC‐TRZ and 2,7‐CF3‐Ph‐DMAC‐TRZ. Compared to the F‐ or CF3‐free reference emitter, both two emitters showed hypsochromic effect in fluorescence and comparable photoluminescence quantum yields without sacrificing the reverse intersystem crossing rate constants. In particular, 2,7‐CF3‐Ph‐DMAC‐TRZ based OLED exhibited a blue shift by up to 39 nm and significantly improved Commission International de l'Éclairage (CIE) coordinates from (0.36, 0.55) to (0.22, 0.41), while the external quantum efficiency kept stable at about 22.5%. This donor engineering strategy should be valid for improving the color purity of large amount of acridine based TADF emitters. It can be predicted that pure blue TADF emitters should be feasible if these F‐ or CF3‐modifed acridine donors are combined with other weaker electron acceptors.

show abstract

Towards red thermally activated delayed fluorescence emitter: Molecular design and property prediction of phenothiazine-triphenyltriazine derivative

Cited by 2 publications

References 72 publications

Exploring the Theoretical Foundations of Thermally Activated Delayed Fluorescence (TADF) Emission: A Comprehensive TD‐DFT Study on Phenothiazine Systems

Exploring the Theoretical Foundations of Thermally Activated Delayed Fluorescence (TADF) Emission: A Comprehensive TD‐DFT Study on Phenothiazine Systems

Structure Engineering of Acridine Donor to Optimize Color Purity of Blue Thermally Activated Delayed Fluorescence Emitters

Contact Info

Product

Resources

About