College of Physics, Hebei Normal University, Shijiazhuang, China.
J Phys Chem B. 2011 Feb 10;115(5):964-71. doi: 10.1021/jp110875b. Epub 2011 Jan 19.
Combining the one-dimensional tight-binding Su-Schrieffer-Heeger (SSH) model and the extended Hubbard model (EHM), we analyze the scattering and combination in conjugated polymers of two polarons with the same charges and parallel or antiparallel spins using a nonadiabatic evolution method. Results show that collisions between the two same charge polarons with parallel spin are essentially elastic due to strong Pauli repulsion, whereas the two same charge polarons with antiparallel spins can combine into a singlet bipolaronic state. The dynamics of bipolarons on two coupled polymer chains and at the interface of a polymer/polymer heterojunction are discussed in detail. This knowledge will serve to understand the dynamics of the system when many polarons are created in the system, e.g., by electroluminescence.
我们结合一维紧束缚 Su-Schrieffer-Heeger（SSH）模型和扩展 Hubbard 模型（EHM），使用非绝热演化方法分析了具有相同电荷和平行或反平行自旋的两个极化子在共轭聚合物中的散射和复合。结果表明，由于强 Pauli 排斥作用，具有平行自旋的两个相同电荷极化子之间的碰撞本质上是弹性的，而具有反平行自旋的两个相同电荷极化子可以结合成单重双极化子态。详细讨论了两个耦合聚合物链上和聚合物/聚合物异质结界面上双极化子的动力学。当系统中产生多个极化子时，例如通过电致发光，了解系统的动力学将有助于理解系统的动力学。
