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首页> 外文期刊>Chemphyschem: A European journal of chemical physics and physical chemistry >The Importance of Vibronic Coupling for Efficient Reverse Intersystem Crossing in Thermally Activated Delayed Fluorescence Molecules
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The Importance of Vibronic Coupling for Efficient Reverse Intersystem Crossing in Thermally Activated Delayed Fluorescence Molecules

机译：振动耦合对热激活延迟荧光分子有效逆系统间穿越的重要性

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Factors influencing the rate of reverse intersystem crossing (k(rISC)) in thermally activated delayed fluorescence (TADF) emitters are critical for improving the efficiency and performance of third-generation heavy-metal-free organic light-emitting diodes (OLEDs). However, present understanding of the TADF mechanism does not extend far beyond a thermal equilibrium between the lowest singlet and triplet states and consequently research has focused almost exclusively on the energy gap between these two states. Herein, we use a model spin-vibronic Hamiltonian to reveal the crucial role of non-Born-Oppenheimer effects in determining k(rISC). We demonstrate that vibronic (nonadiabatic) coupling between the lowest local excitation triplet (3LE) and lowest charge transfer triplet (3CT) opens the possibility for significant second-order coupling effects and increases k(rISC) by about four orders of magnitude. Crucially, these simulations reveal the dynamical mechanism for highly efficient TADF and opens design routes that go beyond the BornOppenheimer approximation for the future development of high-performing systems.
机译：影响热激活延迟荧光（TADF）发射器中反向系统间交叉（k（rISC））速率的因素对于提高第三代无重金属有机发光二极管（OLED）的效率和性能至关重要。但是，目前对TADF机理的理解并没有超出最低的单重态和三重态之间的热平衡，因此，研究几乎完全集中在这两个态之间的能隙上。在这里，我们使用模型自旋振动哈密顿量来揭示非Born-Oppenheimer效应在确定k（rISC）中的关键作用。我们证明最低的局部激发三重态（3LE）和最低的电荷转移三重态（3CT）之间的振动耦合（非绝热）为显着的二阶耦合效应打开了可能性，并使k（rISC）增加了大约四个数量级。至关重要的是，这些仿真揭示了高效TADF的动力学机制，并为高性能系统的未来开发提供了超越BornOppenheimer近似的设计路线。

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