Understanding Bipolarons in Conjugated Polymers Using a Multiparticle Holstein Approach,The Journal of Physical Chemistry C

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Understanding Bipolarons in Conjugated Polymers Using a Multiparticle Holstein Approach
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2021-10-29 , DOI: 10.1021/acs.jpcc.1c06767
Mohammad Balooch Qarai ₁ , Raja Ghosh ₁ , Frank C. Spano ₁

Affiliation

A Holstein-based model for mid-IR polaron absorption in π-conjugated polymers with nondegenerate ground states is expanded to include singlet bipolarons. In addition to hole hopping, the model includes electron–vibration coupling involving the prominent aromatic-quinoidal mode, as well as Coulombic interactions between (hole) polarons and between polarons and dopant anions. Compared to single polarons, the mid-IR band for bipolarons is red-shifted by up to 0.2 eV depending on the level of disorder. The red shift reflects the enhanced hole delocalization in the bound bipolaron complex and is in good agreement with recent measurements on electrochemically doped P3HT.

中文翻译：

使用多粒子荷斯坦方法了解共轭聚合物中的双极子

在具有非简并基态的 π 共轭聚合物中，基于 Holstein 的中红外极化子吸收模型被扩展为包括单线态双极化子。除了空穴跳跃之外，该模型还包括涉及突出的芳香族醌模式的电子振动耦合，以及（空穴）极化子之间以及极化子与掺杂阴离子之间的库仑相互作用。与单极化子相比，双极化子的中红外波段红移高达 0.2 eV，具体取决于无序程度。红移反映了结合的双极子复合物中增强的空穴离域，并且与最近对电化学掺杂的 P3HT 的测量非常吻合。

更新日期：2021-11-11

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