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首页> 外文期刊>Advanced Functional Materials >Radiative and Nonradiative Recombinations in Organic Radical Emitters: The Effect of Guest-Host Interactions
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Radiative and Nonradiative Recombinations in Organic Radical Emitters: The Effect of Guest-Host Interactions

机译：有机自由基发射器中的辐射和非辐射重组：客体宿主相互作用的影响

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摘要

Radical-carrying organic molecules have received significant attention to bypass the issue related to harvesting triplet excitons in current light-emitting materials. While the computational efforts conducted so far have treated these radical emitters as isolated entities, in actual devices, they are embedded in a host matrix and subject to emitter-host interactions. Here, by combining molecular dynamics simulations and density functional theory calculations, the impact of the host matrix on the optoelectronic performance of radical emitters is evaluated, taking as a representative example the (4-ncarbazolyl-2,6-dichlorophenyl)bis(2,4,6-trichlorophenyl)-methyl (TTM-3NCz) radical emitter dispersed in a 4,4-bis(carbazol-9-yl)biphenyl (CBP) host. A morphological analysis shows that steric effects around the radical centers, carried by the TTM electron-poor moieties of the emitters, disfavor pi-pi interactions with the host molecules, which leads to random intermolecular orientations around the TTM moieties. The 3NCz electron-rich moieties of the emitters, however, have much lesser spatial hindrance for intermolecular pi-pi stacking, which modulates the structural and electronic properties of the emitters in the host matrix. The influence of dynamic and static disorders on the radiative and nonradiative recombination processes is also investigated and it is found that the rates of nonradiative recombination are small, which opens the way to 100% internal quantum efficiency for the doublet-based emission process.
机译：自由基的有机分子已接受显着的关注，以绕过与当前发光材料中的三重态激子相关的问题。虽然到目前为止所进行的计算工作已经将这些激进发射器视为孤立的实体，在实际设备中，它们嵌入到主体矩阵中并受到发射器 - 主机交互。这里，通过组合分子动力学模拟和密度函数理论计算，评价宿主基质对自由基发射器的光电性能的影响，作为代表性实例（4-甘唑基-2,6-二氯苯基）双（2， 4,6-三氯化苯基） - 甲基（TTM-3NCZ）分散在4,4-双（咔唑-9-基）联苯（CBP）宿主中的根基发射器。形态学分析表明，由发射器的TTM电子差部分携带的自由基中心周围的空间效应，与宿主分子相互作用，这导致TTM部分周围的随机分子定向。然而，用于分子间PI-PI堆叠的3NCZ电子富含的发射器的空间障碍物具有更大的空间阻碍，其在宿主基质中调节发射器的结构和电子性质。还研究了动态和静态紊乱对辐射和非辐射重组过程的影响，发现非抗体重组的速率小，其为100％内量子效率为双特式的排放过程开辟了100％。

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