树枝状大分子熔体中电荷输运的多尺度模拟
Charge Transport in Dendrimer Melt using Multiscale Modeling Simulation
摘要：
在本文中，我们提出了一个理论计算的载流子迁移率在两个不同的树枝状聚合物熔体系统（树枝状苯基甲亚胺与三苯胺为核心和树枝状咔唑与环苯基甲亚胺为核心），这是最近被证实1，以提高效率的染料敏化太阳能电池（DSSC）的界面改性。我们的迁移率计算，这是一个组合的分子动力学模拟，第一性原理计算和动力学蒙特卡罗模拟，导致迁移率与现有的实验数据定量一致。我们还展示了流动性如何取决于树枝状聚合物的生成。此外，我们还研究了迁移率随外加电场和外加重组能的变化。观察到的电场和代迁移率的依赖性背后的物理机制进行了探讨。
英文摘要：
In this paper we present a theoretical calculation of the charge carrier mobility in two different dendrimeric melt system (Dendritic phenyl azomethine with Triphenyl amine core and Dendritic Carbazole with Cyclic Phenylazomethine as core), which have recently been reported1 to increase the efficiency of Dye-Sensitized solar cells (DSSCs) by interface modification. Our mobility calculation, which is a combination of molecular dynamics simulation, first principles calculation and kinetic Monte Carlo simulation, leads to mobilities that are in quantitative agreement with available experimental data. We also show how the mobility depends on the dendrimer generation. Furthermore, we examine the variation of mobility with external electric field and external reorganization energy. Physical mechanisms behind observed electric field and generation dependencies of mobility are also explored.
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