Institute for Nationalities Attached to Hebei Normal University , Shijiazhuang 050091, China.
Shijiazhuang Institute of Technology , Shijiazhuang 050200, China.
J Phys Chem B. 2017 Mar 16;121(10):2366-2370. doi: 10.1021/acs.jpcb.7b00501. Epub 2017 Mar 2.
Based on the one-dimensional tight-binding Su-Schrieffer-Heeger (SSH) model, and using the molecular dynamics method, we discuss the dynamics of electron and hole polarons propagating along a polymer chain, as a function of the distance between side radicals and the magnitude of the transfer integrals between the main chain and the side radicals. We first discuss the average velocities of electron and hole polarons as a function of the distance between side radicals. It is found that the average velocities of the electron polarons remain almost unchanged, while the average velocities of hole polarons decrease significantly when the radical distance is comparable to the polaron width. Second, we have found that the average velocities of electron polarons decrease with increasing transfer integral, but the average velocities of hole polarons increase. These results may provide a theoretical basis for understanding carriers transport properties in polymers chain with side radicals.
基于一维紧束缚 Su-Schrieffer-Heeger（SSH）模型，并采用分子动力学方法，我们讨论了沿聚合物链传播的电子和空穴极化子的动力学，作为侧基之间的距离和主链与侧基之间的转移积分大小的函数。我们首先讨论了电子和空穴极化子的平均速度作为侧基之间距离的函数。发现当自由基距离与极化子宽度相当时，电子极化子的平均速度几乎保持不变，而空穴极化子的平均速度则显著降低。其次，我们发现电子极化子的平均速度随着转移积分的增加而减小，但空穴极化子的平均速度增加。这些结果可能为理解带有侧基的聚合物链中载流子输运性质提供理论基础。
