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基于紧束缚模型,研究了高度有序的耦合聚合物链系统中的极化子形成及运动过程.发现随着链间耦合的增强,掺杂或注入到系统中的电子形成局域极化子所需要的时间变长.当链间耦合超过一定强度时,电子将演化形成二维链间扩展的极化子.同时动力学模拟表明,以链间扩展的极化子为载流子的有序的有机分子体系,其迁移率高于以链内局域极化子为载流子的体系.
Based on the tight-binding model, the formation and movement of polaron molecules in a highly ordered coupled polymer chain system are investigated, and it is found that the electrons doping or implanted into the system form localized polarons as the coupling between the chains increases The time needed will be longer.When the chain coupling exceeds a certain intensity, the electrons will evolve to form polarons extending between two-dimensional chains.At the same time, the dynamics simulation shows that the polarons with inter-chain expansion are carriers Ordered organic molecular system, the mobility is higher than the chain of local polarons carrier system.