共轭聚合物中发色和结构无序的关系
Relating Chromophoric and Structural Disorder in Conjugated Polymers
摘要：
无定形共轭聚合物的光电性质对构象紊乱敏感，并且光谱学提供了用于与光“发色团”相互作用的链的片段的结构表征的手段。然而，光谱构象签名的忠实解释提出了一个关键的挑战。采用量子经典原子模拟方法研究了单分子聚3-己基噻吩（P3 HT）的基态光隙、激发态性质和发色团结构特征之间的关系.我们的研究结果表明，发色无序反映了激发态脱局域化和电子-空穴极化之间的相互作用，并控制扭转无序，这是特别与侧链的存在。在这个概念框架内，我们预测和解释了一个反直观的光谱特征P3 HT：红移吸收，尽管缩短的发色团，随着温度的升高。
英文摘要：
The optoelectronic properties of amorphous conjugated polymers are sensitive to conformational disorder and spectroscopy provides the means for structural characterization of the fragments of the chain which interact with light - "chromophores". A faithful interpretation of spectroscopic conformational signatures, however, presents a key challenge. We investigate the relationship between the ground state optical gaps, the properties of the excited states, and the structural features of chromophores of a single molecule poly(3-hexyl)-thiophene (P3HT), using quantum-classical atomistic simulations. Our results demonstrate that chromophoric disorder reflects an interplay between excited state de-localization and electron-hole polarization, and is controlled by torsional disorder that is specifically associated with the presence of side chains. Within this conceptual framework, we predict and explain a counter-intuitive spectral signature of P3HT: a red-shifted absorption, despite shortening of chromophores, with increasing temperature.
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