Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-58183 Linköping, Sweden.
J Chem Phys. 2011 Oct 7;135(13):134902. doi: 10.1063/1.3644931.
Charge transport in conjugated polymers has been investigated using Monte Carlo simulations implemented on top of the Marcus theory for donor-acceptor transition rates. In particular, polaron effects and the dependency of the mobility on the temperature and the applied electric field have been studied. The conclusions are that while the qualitative temperature dependence is similar to that predicted by Miller-Abrahams theory in the Gaussian disorder model (GDM), the electric field dependence is characterized by a crossover into the Marcus inverted region, not present in the GDM. Furthermore, available analytical approximations to describe the electric field dependence of the mobility in Marcus theory fail to fit the simulation data and hence cannot be used to directly draw conclusions about the importance of polaron effects for charge transport in conjugated polymers.
使用基于给体-受体跃迁速率的马库斯理论的蒙特卡罗模拟研究了共轭聚合物中的电荷输运。特别研究了极化子效应以及迁移率对温度和外加电场的依赖性。结论是，虽然定性的温度依赖性与高斯无序模型（GDM）中米勒-亚伯拉罕斯理论预测的相似，但电场依赖性的特征是进入马库斯反转区的交叉，而在 GDM 中不存在。此外，用于描述马库斯理论中迁移率对电场依赖性的可用分析近似无法拟合模拟数据，因此不能用于直接得出关于极化子效应对共轭聚合物中电荷输运重要性的结论。
