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Comparative Monte-Carlo simulations of charge carrier transport in amorphous molecular solids as given by three most common models of disorder: The dipolar glass, the Gaussian disorder, and their mix
The Journal of Chemical Physics ( IF 4.4 ) Pub Date : 2017-09-15 , DOI: 10.1063/1.5002527
A. P. Tyutnev 1 , S. V. Novikov 1, 2 , V. S. Saenko 1 , E. D. Pozhidaev 1
Affiliation  

We have performed Monte-Carlo simulations of the charge carrier transport in a model molecularly doped polymer using three most popular hopping theories (the dipolar glass model, the Gaussian disorder model, and an intermediate between them) in a wide range of applied electric fields and temperatures. Time of flight transients have been computed and analyzed in logarithmic coordinates to study the Poole-Frenkel field dependence, the non-Arrhenius mobility temperature dependence, and the nondispersive versus dispersive current shapes. We also have made an attempt to estimate the total disorder energy directly from simulation data at the lowest electric field thus checking the consistency of the model fitting. Computational results have been compared with the analytical and experimental information available in the literature.

中文翻译:

由三种最常见的无序模型给出的无定形分子固体中载流子传输的比较蒙特卡洛模拟:偶极玻璃,高斯无序及其混合

我们在三种广泛应用的电场中,使用三种最流行的跳跃理论(偶极玻璃模型,高斯失调模型以及它们之间的中间结构)对分子掺杂聚合物模型中的电荷载流子传输进行了蒙特卡洛模拟。温度。已经计算了飞行时间瞬变并在对数坐标中进行了分析,以研究Poole-Frenkel场依赖性,非阿伦尼乌斯迁移率温度依赖性以及非分散与分散电流形状。我们还尝试了直接从最低电场下的仿真数据估计总杂散能量,从而检查模型拟合的一致性。计算结果已与文献中提供的分析和实验信息进行了比较。
更新日期:2017-09-21
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