Core-Shell Wave Function Modulation in Organic Narrowband Emitters

doi:10.1021/jacs.4c02598

Core-Shell Wave Function Modulation in Organic Narrowband Emitters

2024-06-20

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Gerardus N. Iswara Lestanto

DOI：10.1021/jacs.4c02598

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Efficient red-green-blue primary luminescence with an extraordinarily narrow band and durability is crucial for advanced display applications. Recently, the emergence of multiple-resonance (MR) from short-range atomic interactions has been shown to induce extremely narrow spectral widths in pure organic emitters. However, achieving wide-range color tuning without compromising color purity remains a persistent challenge for MR emitters. Herein, the concept of electronic donor/acceptor core-shell modulation is proposed within a boron/nitrogen (B/N) MR skeleton, enabling the rational utilization of intramolecular charge transfer to facilitate wavelength shift. The dense B atoms localized at the center of the molecule effectively compress the electron density and stabilize the lowest unoccupied molecular orbital wave function. This electron-withdrawing core is embedded with peripheral electron-donating atoms. Consequently, doping a single B atom into a deep-blue MR framework led to a profound bathochromic shift from 447 to 624 nm (similar to 0.8 eV) while maintaining a narrow spectral width of 0.10 eV in this pure-red emitter. Notably, organic light-emitting diodes assisted by thermally activated delayed fluorescence molecules achieved superb electroluminescent stability, with an LT99 (99% of the initial luminance) exceeding 400 h at an initial luminance of 1000 cd m(-2), approaching commercial-level performance without the assistance of phosphors.

Keywords:

MOLECULAR-ORBITAL METHODS

GAUSSIAN-TYPE BASIS

EXCITED-STATES

THERMOCHEMISTRY

ELEMENTS

Core-Shell Wave Function Modulation in Organic Narrowband Emitters

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