极化子和双极化子在齐聚物中的稳定性

Stabilities of polarons and bipolarons in oligomer

导电聚合物中的元激发稳定性问题对于认识和理解有机材料中的自旋极化输运现象是极其重要的。针对目前存在的极化子与双极化子之间的争论 ,本文从半经验的AustinModel 1(AM 1)方法出发 ,对齐分子噻吩的掺杂态进行了研究。通过对极化子和双极化子体系能量的比较 ,发现双极化子可以转换为极化子 ,从而揭示出在有机半导体材料中可以实现自旋极化输运。

Stabilities of polarons and bipolarons in oligothiophene were discussed by calculating the creation energies with Austin-Model 1(AM1) method. It is found that the conversion between bipoloaron and polaron would be possible by adjusting the lengths and the distances between chains. The investigation is helpful to understand spin-polarized transport in organic semiconductor materials.