双罗丹宁晶体及其硫类似物中电子迁移率的理论预测
Theoretical Prediction of Electron Mobility in Birhodanine Crystals and their Sulfur Analogues
AI总结：
本研究采用SCM和MLJ两种跳跃模型预测六种类双罗丹宁晶体的电子迁移率，发现MLJ结果与实验吻合度更高，且对外部重组能依赖性强，为有机分子晶体研究的模型选择提供了参考。
摘要：
在有机基光电子应用领域，分子晶体是当前的最优技术方案。电荷输运是决定其性能的关键因素。在设计新型有机半导体材料时，需要具备准确预测电子迁移率的能力。本研究采用半经典Marcus（SCM，半经典马库斯）模型和Marcus-Levich-Jortner（MLJ，马库斯-列维奇-乔特纳）跳跃模型，对六种不同的类双罗丹宁晶体的电荷迁移率进行数值描述。这些材料近期被用作n沟道有机晶体管的电子传输层。结果显示，MLJ方法预测的电子迁移率与实验结果吻合良好，而SCM方法会低估该参数。值得注意的是，我们发现本研究中一种双罗丹宁衍生物的平均电子迁移率为0.14 cm² V⁻¹ s⁻¹，与实验研究报道的数值一致。此外，研究证实MLJ方法对外部重组能具有强依赖性。对于SCM模型，重组能数值的变化对迁移率影响较小；而对于MLJ模型，外部重组能升高会导致平均电子迁移率呈指数衰减。重要的是，我们阐明了两种方法在电子迁移率预测上存在差异的主要来源，提供的实用细节将有助于为不同种类的有机分子晶体研究选择合适的模型。
英文摘要：
Molecular crystals compose the current state of the art when it comes to organic-based optoelectronic applications. Charge transport is a crucial aspect of their performance. The ability to predict accurate electron mobility is needed in designing novel organic semiconducting materials. In the present work, the Semi-Classical Marcus (SCM) and Marcus-Levich-Jortner (MLJ) hopping models are employed to numerically describe the charge mobility in six distinct birhodanine-like crystals. These materials were recently used in n-channel organic transistors as electron transporting layers. Results have revealed that the MLJ approach predicts electron mobilities in good agreement with the experiment, whereas SCM underestimates this parameter. Remarkably, we found for one of the birhodanine derivatives studied here average electron mobility of 0.14 cm^2 V^(-1) s^(-1), which agrees with the one reported in experimental investigations. Moreover, it was identified that the MLJ approach presents a strong dependency on external reorganization energy. For SCM, a change in the reorganization energy value has a small impact on mobility, while for MLJ it impacts the average electron mobility that exponentially decays by increasing the external reorganization energy. Importantly, we highlight the primary source of the differences in predicting the electron mobility presented by both approaches, providing useful details that will help the selection of one of these two models for study different species of organic molecular crystals.
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