聚噻吩乙烯基共轭聚合物的光吸收。实验与第一原理理论
Optical Absorption of Poly(thiophene vinylene) Conjugated Polymers. Experiment and First Principle Theory
摘要：
本文研究了聚噻吩乙烯（PTV）共轭聚合物在450 ~ 800 nm波长范围内的吸收光谱。观察到位于577 nm处的主峰和位于619 nm处的突出肩。仅在高浓度和额外处理（加热、超声处理）后观察到位于685 nm处的另一个肩。用第一性原理密度泛函理论研究了PTV共轭聚合物的平衡原子几何构型和光学吸收。对于溶剂中的PTV，理论计算预测了两种不同链间距离的平衡几何构型。通过实验和理论数据的比较分析，它表明，新的测量的长波长的光学吸收肩是一致的新的光学吸收峰预测的最积极有利的PTV相在溶剂中。该肩被解释为溶剂中链间相互作用增加的直接指示，其引起额外的电子能量结构转变。
英文摘要：
Optical absorption spectra of poly(thiophene vinylene) (PTV) conjugated polymers have been studied at room temperature in the spectral range of 450 to 800 nm. A dominant peak located at 577 nm and a prominent shoulder at 619 nm are observed. Another shoulder located at 685 nm is observed at high concentration and after additional treatment (heat, sonification) only. Equilibrium atomic geometries and optical absorption of PTV conjugated polymers have also been studied by first principles density functional theory (DFT). For PTV in solvent, the theoretical calculations predict two equilibrium geometries with different interchain distances. By comparative analysis of the experimental and theoretical data, it is demonstrated that the new measured long-wavelength optical absorption shoulder is consistent with new optical absorption peak predicted for most energetically favorable PTV phase in the solvent. This shoulder is interpreted as a direct indication of increased interchain interaction in the solvent which has caused additional electronic energy structure transformations.
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