Conjugated polymers are promising materials for energy storage and energy conversion applications owing to their unique electronic, optical, and mechanical properties. The electronic structure of excited conjugated polymers plays an important role in determining individual chain configurations and consequently the desired macroscopic properties, due to electron-phonon coupling interactions. In this work, we evaluated chain configurations and properties as a function of excitation concentration using a random growth model based on first-principles calculations; effectively bridging length scales from quantum to classical. Our computations indicate that the excitation concentration modifies backbone stiffness in polythiophenes, which is manifested by changes in classical properties such as persistence length, end-to-end distance, and planarity.

Predicting mesoscale chain properties of electronically excited conjugated polymers

254th National Meeting (2017)

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