Formation and Evolution Dynamics of Bipolarons in Conjugated Polymers

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.