Recent advances and prospects for organoboron-based thermally activated delayed fluorescence emitters

Lü, Ping; Wan, Liang; Cheng, Zhuang; Liu, Futong

doi:10.1039/d3qm00498h

Cited by 8 publications

(2 citation statements)

References 132 publications

(189 reference statements)

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“…The exceptional and tunable photophysical properties of boron-containing luminescent compounds have sparked substantial interest in recent times. 13 Among these compounds, tri-and tetravalent boranes have emerged as a highly versatile class of materials, showcasing superior performance as electron transporters (n-type semiconductors) and solid-state emissive materials. Moreover, these compounds exhibit remarkable potential in diverse applications, including chromogenic and fluorogenic receptors for small anions, temperature-sensitive and stimuli-responsive materials, bioimaging agents, light-harvesting systems, fluorescent recog- nition platforms, etc.…”

Section: Introductionmentioning

confidence: 99%

“…The exceptional and tunable photophysical properties of boron-containing luminescent compounds have sparked substantial interest in recent times . Among these compounds, tri- and tetravalent boranes have emerged as a highly versatile class of materials, showcasing superior performance as electron transporters ( n -type semiconductors) and solid-state emissive materials.…”

Section: Introductionmentioning

confidence: 99%

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Combined DFT and QM/MM Modeling on Multifunctional TADF Sensitizers and Hot-Exciton Emitters via Carborane Triads for Blue Hyperfluorescent OLEDs

Mahaan,

Narendran,

John Alphin

et al. 2024

J. Phys. Chem. A

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The scarcity of novel luminogens significantly impedes the advancement of TADF sensitizers and hot exciton emitters, attracting considerable attention for their potential to enhance energy conversion efficiencies in hyperfluorescent OLEDs. In this study, a systematic investigation is employed to design and develop multifunctional materials based on carborane cores through DFT and TD-DFT methods. In pursuit of this objective, 45 carborane triad-type molecules were systematically designed using four donors and two acceptor units. Electronic structure calculations revealed that (i) the singlet, triplet, ΔE ST, and SOC values exhibit an increased trend as the carborane core shifts from ortho to meta to para, while an increase in donor strength on the core leads to a decrease in these values. (ii) Moreover, there is a decrease in reorganization energies, absorption wavelengths, ISC, and RISC rates as the carborane switches from ortho to meta to para while witnessing an increase in donor strength. The QM/MM study reveals that para carborane’s restricted intramolecular motions improve its solid-state aggregation over ortho carborane and solution phases. Interestingly, carborane triads featuring P-DMB and P-BODIPY acceptor units satisfy the desired criteria for multifunctional TADF sensitizers and hot exciton emitters, respectively.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Combined DFT and QM/MM Modeling on Multifunctional TADF Sensitizers and Hot-Exciton Emitters via Carborane Triads for Blue Hyperfluorescent OLEDs

Mahaan,

Narendran,

John Alphin

et al. 2024

J. Phys. Chem. A

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Boron‐ and Oxygen‐Doped π‐Extended Helical Nanographene with Circularly Polarised Thermally Activated Delayed Fluorescence

Venugopal,

Kumar,

Badrinarayan Jadhav

et al. 2024

Chemistry A European J

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Helical nanographenes have garnered substantial attention owing to their finely adjustable optical and semiconducting properties. The strategic integration of both helicity and heteroatoms into the nanographene structure, facilitated by a boron‐oxygen‐based multiple resonance (MR) thermally activated delayed fluorescence (TADF), elevates its photophysical and chiroptical features. This signifies the introduction of an elegant category of helical nanographene that combines optical (TADF) and chiroptical (CPL) features. In this direction, we report the synthesis, optical, and chiroptical properties of boron, oxygen‐doped ᴨ‐extended helical nanographene. The π‐extension induces distortion in the DOBNA‐incorporated nanographene, endowing a pair of helicenes, (P)‐B2NG, and (M)‐B2NG exhibiting circularly polarized luminescence with glum of ‐2.3 × 10−3 and +2.5 × 10−3, respectively. B2NG exhibited MR‐TADF with a lifetime below 5 μs, and a reasonably high fluorescence quantum yield (50%). Our molecular design enriches the optical and chiroptical properties of nanographenes and opens up new opportunities in multidisciplinary fields.

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Converting Conventional Host to TADF Sensitizer and Hot‐Exciton Emitter in Donor‐Adamantane‐Acceptor Triads for Blue OLEDs: A Computational Study

Mahaan,

Bosco,

Jothi

2024

ChemPhotoChem

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Exploiting triplet excitons in TADF sensitizers and hot‐exciton emitters has attracted considerable attention and interest in recent studies on the design and development of blue OLEDs. The structural and optical property relationship of adamantane (Ad) core appended with four different strengths of donor and seven acceptor units were investigated using DFT and TD‐DFT methods. The theoretical studies revealed that increased donor and acceptor strength on adamantane building block leads to: (i) a decrease in ionization potentials and an increase in electron affinities, (ii) a decrease in singlet energies (ES) and the S1‐T1 energy gaps (∆EST); (iii) decreased SOC magnitudes between S1‐T1 states; (iv) increased RISC rate from the Tn to S1 states, demonstrating an increased tendency for upconversion of triplet excitons from the Tn to S1 state. In addition, low exchange energy causes excited state characteristics of molecules to shift from HLCT to CT nature in the S1 state. In contrast, the T1 states retain their LE character, resulting in higher triplet energies (ET). The adamantane molecular systems appended with P‐DMAC‐Donor‐Ad‐P‐DMB and Donor‐Ad‐P‐BODIPY based triads exhibit promising TADF sensitizer and hot‐exciton characteristics to find application as potential candidates for blue OLEDs when compared to experimentally reported conventional host.

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Recent advances and prospects for organoboron-based thermally activated delayed fluorescence emitters

Abstract: The intense interest in organic boron-containing light-emitting materials stems from their attractive potential electron-deficient characteristic and excellent fluorescence efficiency. Delicate molecular design of organic boron-containing emitters and comprehensive studies of...

Cited by 8 publications

References 132 publications

Combined DFT and QM/MM Modeling on Multifunctional TADF Sensitizers and Hot-Exciton Emitters via Carborane Triads for Blue Hyperfluorescent OLEDs

Combined DFT and QM/MM Modeling on Multifunctional TADF Sensitizers and Hot-Exciton Emitters via Carborane Triads for Blue Hyperfluorescent OLEDs

Boron‐ and Oxygen‐Doped π‐Extended Helical Nanographene with Circularly Polarised Thermally Activated Delayed Fluorescence

Converting Conventional Host to TADF Sensitizer and Hot‐Exciton Emitter in Donor‐Adamantane‐Acceptor Triads for Blue OLEDs: A Computational Study

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