Static and dynamic energetic disorder in emission layers of organic light-emitting diodes (OLEDs) is investigated through combined molecular dynamics and hybrid quantum mechanics/molecular mechanics (QM/MM) calculations. The analysis is based on a comparison of ensemble and time distributions of site energies of guest and host components in an emission layer. The law of total variance is applied to decompose the total disorder into its static and dynamic contributions. It is found that both contributions are of the same order of magnitude. While the dynamic disorder is not affected by intermolecular interactions, the static disorder for both guests and hosts is determined by the polarity of host molecules. The amount of static disorder affects charge-transport properties and exciton formation pathways, which consequently influence the overall efficiency of an OLED device. The simulations indicate that the amount of static disorder induced by the host should be considered for the optimization of the emission layer.

中文翻译：

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QM / MM研究有机发光二极管发射层中的静态和动态能级紊乱

通过结合分子动力学和混合量子力学/分子力学（QM / MM）计算，研究了有机发光二极管（OLED）的发射层中的静态和动态能量紊乱。该分析基于发射层中客体和主体组分的现场能量的集合和时间分布的比较。应用总方差定律将总混乱分解为其静态和动态贡献。发现这两个贡献具有相同的数量级。虽然动态障碍不受分子间相互作用的影响，但来宾和宿主的静态障碍均由宿主分子的极性决定。静电无序的数量会影响电荷传输特性和激子形成途径，因此会影响OLED装置的整体效率。仿真表明，应考虑由主机引起的静态无序量，以优化发射层。