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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Representing the Molecular Signatures of Disordered Molecular Semiconductors in Size-Extendable Models of Exciton Dynamics Published as part of The Journal of Physical Chemistry virtual special issue 'Peter J. Rossky Festschrift'
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Representing the Molecular Signatures of Disordered Molecular Semiconductors in Size-Extendable Models of Exciton Dynamics Published as part of The Journal of Physical Chemistry virtual special issue 'Peter J. Rossky Festschrift'

机译：代表激子动态典型模型中的混乱分子半导体的分子特征，作为物理化学虚拟专题“Peter J. Rossky Festschrift”的一部分。

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This manuscript presents an approach to developing size-extendable phenomenological site-based models for simulating exciton dynamics in disordered organic molecular semiconducting materials. This approach extends an existing methodology that assigns the parameters of the time-dependent Frenkel exciton model by applying fragmentation-based electronic structure calculations to the output of classical molecular dynamics simulations. This methodology is inherently limited by the system size of the all-atom simulation, which is well below the performance capability of site-based models. Here, we demonstrate that this system size limitation can be effectively overcome by defining a size-extendable surrogate model based on the correlated parameter statistics derived from existing fragmentation-based methods. We demonstrate our approach on a monolayer film of sexithiophene molecules, first validating the accuracy of the surrogate system in reproducing exciton dynamical properties of a 150 molecule system, then extending it to systems of 2500 molecules. With this extended system, we explore the sensitivity of exciton dynamics to variations in the temperature as well as the amplitude and spatial correlations of energetic disorder. We conclude that exciton dynamics can be significantly enhanced in morphologies with spatially correlated molecular configurations but only if the overall distribution of site energies is sufficiently broad.
机译：这份手稿提出了一种方法来开发规模可扩现象网站为基础的模型在无序的有机分子半导体材料模拟激子动力学。这种方法扩展现有的方法，通过应用基于碎片电子结构计算来经典分子动力学模拟的输出处的时间依赖性的Frenkel激子模型的参数受让人。这种方法本质上是由全原子模拟，这远远低于基于站点的车型的性能能力的系统大小的限制。在这里，我们表明，该系统大小限制，可以通过定义基础上，从现有的基于碎片化的方法得出的相关参数统计尺寸扩展代理模型来有效地克服。我们证明我们的六噻吩分子的单层膜的方法中，首先验证所述替代系统的精度在再现150分子系统的激子动力学特性，然后将其扩展到2500个分子的系统。与此扩展的系统中，我们探索激子动力学的在温度变化以及振幅和精力充沛的病症的空间相关性的灵敏度。我们的结论是激子的动态可与空间相关的分子结构的形态来显著提高，但只有当网站能量的总体分布相当广泛。

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