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Sulfide, Sulfoxide, and Sulfone Substitution: Electron Structure Modulation from Para-D-π-B to Para-A-π-B in Multiple-Resonance Emitters with Narrowband Emission and High Color Purity
Advanced Optical Materials ( IF 8.0 ) Pub Date : 2023-04-23 , DOI: 10.1002/adom.202300298 Yanru Li 1 , Wansi Li 2 , Jinlian Hu 1 , Xiang Yao 1 , Lei Hua 3 , Wanqing Cai 4 , Shiling Shi 1 , Chan Zhang 1 , Zhongwei Liu 1 , Shihua Li 1 , Xing Chen 1 , Zhe Sun 1 , Zhongjie Ren 3 , Man‐Chung Tang 2 , Guodan Wei 2 , Zhuping Fei 1
Advanced Optical Materials ( IF 8.0 ) Pub Date : 2023-04-23 , DOI: 10.1002/adom.202300298 Yanru Li 1 , Wansi Li 2 , Jinlian Hu 1 , Xiang Yao 1 , Lei Hua 3 , Wanqing Cai 4 , Shiling Shi 1 , Chan Zhang 1 , Zhongwei Liu 1 , Shihua Li 1 , Xing Chen 1 , Zhe Sun 1 , Zhongjie Ren 3 , Man‐Chung Tang 2 , Guodan Wei 2 , Zhuping Fei 1
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Multi-resonance thermally activated delayed fluorescence (MR-TADF) emitters have been studied to address the issue of the broadband emission in organic light-emitting diodes (OLEDs). Herein, the authors have systematically investigated the effect of electron-donating or -withdrawing units in the para position of B atom on the optoelectronic emission modulation BCz-BN MR-TADF emitters. Due to the enhanced spin-orbit coupling (SOC) effect, BN(p)SCH3 with electron structure of para-D-π-B is synthesized by introducing a heavy S atom into the para position of B atom of BCz-BN. By oxidizing BN(p)SCH3, BN(p)SOCH3 and BN(p)SO2CH3 with electron structure of para-A-π-B have been synthesized. The quantum simulations and photophysical studies have illustrated BN(p)SCH3 can exhibit large reverse intersystem crossing rate constant (kRISC) of 6.4 × 104 s−1 due to the large SOC constants and small singlet-triplet energy splitting (ΔEST) of 0.12 eV. BN(p)SOCH3 and BN(p)SO2CH3 with electron structure of para-A-π-B displayed red-shift emissions with smaller full-width at half-maximum (FWHM) values of ≈21 nm and kRISC values owing to enhanced ΔEST and the low emission contribution of the triplet excitons in contrast to those of BN(p)SCH3 with electron structure of para-D-π-B. Consequently, BN(p)SCH3-based OLEDs show highly efficient blue emission with an external quantum efficiency (EQE) of 26.2% and excellent color purity.
中文翻译：
硫化物、亚硫酸盐和砜取代：窄带发射和高色纯度多谐振发射体中从 Para-D-π-B 到 Para-A-π-B 的电子结构调制
人们对多共振热激活延迟荧光（MR-TADF）发射器进行了研究，以解决有机发光二极管（OLED）中的宽带发射问题。在此，作者系统地研究了B原子对位的给电子或吸电子单元对光电发射调制BCz-BN MR-TADF发射体的影响。由于增强的自旋轨道耦合(SOC)效应，通过在BCz -BN的B原子对位引入重S原子，合成了具有对位-D-π-B电子结构的BN (p)SCH 3 。通过氧化 BN(p)SCH 3、BN(p)SOCH 3和 BN(p)SO 2 CH合成了3个具有对位-A- π -B电子结构的化合物。量子模拟和光物理研究表明BN(p)SCH 3由于较大的SOC常数和较小的单线态-三线态能量分裂(Δ E )而表现出6.4 × 10 4 s -1的较大反向系间窜越率常数( k RISC ) ST ) 为 0.12 eV。电子结构为para -A- π -B的BN(p)SOCH 3和BN(p)SO 2 CH 3显示出红移发射，半峰全宽(FWHM)值较小，约为21 nm和kRISC值归因于增强的 Δ E ST和三线态激子的低发射贡献，与具有对位-D- π -B电子结构的BN(p)SCH 3的发射贡献相反。因此，基于 BN(p)SCH 3的 OLED 表现出高效的蓝光发射，外量子效率 (EQE) 为 26.2%，并且具有出色的色纯度。
更新日期：2023-04-23
中文翻译：
硫化物、亚硫酸盐和砜取代：窄带发射和高色纯度多谐振发射体中从 Para-D-π-B 到 Para-A-π-B 的电子结构调制
人们对多共振热激活延迟荧光（MR-TADF）发射器进行了研究，以解决有机发光二极管（OLED）中的宽带发射问题。在此，作者系统地研究了B原子对位的给电子或吸电子单元对光电发射调制BCz-BN MR-TADF发射体的影响。由于增强的自旋轨道耦合(SOC)效应，通过在BCz -BN的B原子对位引入重S原子，合成了具有对位-D-π-B电子结构的BN (p)SCH 3 。通过氧化 BN(p)SCH 3、BN(p)SOCH 3和 BN(p)SO 2 CH合成了3个具有对位-A- π -B电子结构的化合物。量子模拟和光物理研究表明BN(p)SCH 3由于较大的SOC常数和较小的单线态-三线态能量分裂(Δ E )而表现出6.4 × 10 4 s -1的较大反向系间窜越率常数( k RISC ) ST ) 为 0.12 eV。电子结构为para -A- π -B的BN(p)SOCH 3和BN(p)SO 2 CH 3显示出红移发射，半峰全宽(FWHM)值较小，约为21 nm和kRISC值归因于增强的 Δ E ST和三线态激子的低发射贡献，与具有对位-D- π -B电子结构的BN(p)SCH 3的发射贡献相反。因此，基于 BN(p)SCH 3的 OLED 表现出高效的蓝光发射，外量子效率 (EQE) 为 26.2%，并且具有出色的色纯度。
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