Comprehensive Review on the Structural Diversity and Versatility of Multi-Resonance Fluorescence Emitters: Advance, Challenges, and Prospects toward OLEDs DOI Creative Commons
Xiugang Wu,

Songqian Ni,

Chih‐Hsing Wang

et al.

Chemical Reviews, Journal Year: 2025, Volume and Issue: unknown

Published: May 9, 2025

Fluorescence emitters with a multiple-resonant (MR) effect have become research hotspot. These MR mainly consist of polycyclic aromatic hydrocarbons boron/nitrogen, nitrogen/carbonyl, and indolocarbazole frameworks. The staggered arrangement the highest occupied molecular orbital lowest unoccupied facilitates MR, resulting in smaller internal reorganization energy narrower emission bandwidth. Optimal charge separation suppresses gap between singlet triplet excited states, favoring thermally activated delayed fluorescence (TADF). MR-TADF materials, due to color purity high efficiency, are excellent candidates for organic light-emitting diodes. Nevertheless, significant challenges remain; particular, limitation imposed by alternated core configuration hinders their diversity versatility. Most existing materials concentrated blue-green range, only few red near-infrared spectra. This review provides timely comprehensive screening from pioneering work present. Our goal is gain understandings structure-performance relationship both basic advanced perspectives. Special emphasis placed on exploring correlations chemical structure, photophysical properties electroluminescent performance depth breadth an aim promote future development emitters.

Language: Английский

Can ΔSCF and ROKS DFT-Based Methods Predict the Inversion of the Singlet–Triplet Gap in Organic Molecules? DOI
Danillo Valverde, Gaetano Ricci, J. C. Sancho-Garcı́a

et al.

Journal of Chemical Theory and Computation, Journal Year: 2025, Volume and Issue: unknown

Published: March 1, 2025

Inverted singlet–triplet gap systems (INVEST) have emerged as an intriguing class of materials with potential applications emitters in Organic Light Emitting Diodes (OLEDs). Indeed, this type material exhibits a negative energy (ΔEST), i.e., inversion the lowest singlet (S1) and triplet (T1) excited states, that goes against Hund's rule. In study, ΔEST set 15 INVEST molecules has been computed within framework Restricted Open-Shell Kohn–Sham (ROKS) Delta Self-Consistent Field (ΔSCF) methods results were benchmarked wavefunction-based calculations performed at EOM-CCSD, NEVPT2, SCS-CC2 levels. We find ROKS always (and wrongly) predicts positive global hybrid, meta-GGA, long-range corrected functionals is almost functional-independent. also show only way to obtain inverted was resort double hybrid functionals. contrast, using above-mentioned functionals, ΔSCF usually gives ΔEST, although are largely functional-dependent. Overall, applying method based on PBE0 functional provides MSD MAD respect EOM-CCSD results. further driven by different degrees orbital relaxation versus state well captured calculations. As matter fact, somehow mimics involvement higher-order excitations which leads difference spatial localization α β spins, thus introduces (local) spin polarization effects sourcing ΔEST. However, care should be taken when screen behavior view their limited quantitative correlation reference molecular data basis used here.

Language: Английский

Citations

1
Design of new first and fifth generation OLED emitters by doping 12,12-dimethyl-7-phenyl-7,12-dihydrobenzo[a]acridine-3-carbonitrile (BACN): DFT study DOI

P.F. Bissi Nyandou,

P. Noudem,

C. D. D. Mveme

et al.

Synthetic Metals, Journal Year: 2025, Volume and Issue: unknown, P. 117879 - 117879

Published: April 1, 2025

Language: Английский

Citations

0
Comprehensive Review on the Structural Diversity and Versatility of Multi-Resonance Fluorescence Emitters: Advance, Challenges, and Prospects toward OLEDs DOI Creative Commons
Xiugang Wu,

Songqian Ni,

Chih‐Hsing Wang

et al.

Chemical Reviews, Journal Year: 2025, Volume and Issue: unknown

Published: May 9, 2025

Fluorescence emitters with a multiple-resonant (MR) effect have become research hotspot. These MR mainly consist of polycyclic aromatic hydrocarbons boron/nitrogen, nitrogen/carbonyl, and indolocarbazole frameworks. The staggered arrangement the highest occupied molecular orbital lowest unoccupied facilitates MR, resulting in smaller internal reorganization energy narrower emission bandwidth. Optimal charge separation suppresses gap between singlet triplet excited states, favoring thermally activated delayed fluorescence (TADF). MR-TADF materials, due to color purity high efficiency, are excellent candidates for organic light-emitting diodes. Nevertheless, significant challenges remain; particular, limitation imposed by alternated core configuration hinders their diversity versatility. Most existing materials concentrated blue-green range, only few red near-infrared spectra. This review provides timely comprehensive screening from pioneering work present. Our goal is gain understandings structure-performance relationship both basic advanced perspectives. Special emphasis placed on exploring correlations chemical structure, photophysical properties electroluminescent performance depth breadth an aim promote future development emitters.

Language: Английский

Citations

0