聚合物中双极化子和激子的碰撞过程研究

Collision between a Bipolaron and an Exciton in Conjugated Polymers

采用非绝热的分子动力学方法数值模拟了一条聚合物链中双极化子和激子的碰撞过程。研究发现双极化子和激子的反应主要存在两个通道:一个通道是生成极化子和极化子激发态,另一个通道是双极化子和激子彼此转换,其中并无新产物。在第一个反应通道中,激发态的极化子可以通过辐射跃迁回到基态,这个过程中释放一个光子。所以,双极化子和三重态激子的碰撞将有助于提高聚合物的发光效率。

Using a non -adiabatic molecular dynamic, we simulate the scattering process between a bipolaron and an exciton in a single polymer chain. It is found that there are mainly two channels for this reaction. In one channel, they produce a polaron and an excited polaron. In the other channel, the bipolaron and exciton are converted into each other. The yields of these products are also calculated by a projection method. Our results show that the interactions of bipolaron -exciton open a channel to enhance the quantum efficiency of electroluminescence, due to radiative decay of the excited polaron.