Predictive study of charge transport in disordered semiconducting polymers

Area of Science:

• Materials Science
• Condensed Matter Physics
• Polymer Science

Background:

• Understanding charge transport in semiconducting polymers is crucial for organic electronics.
• Disorder in polymer morphology often impedes charge mobility, posing a challenge for device performance.

Purpose of the Study:

• To develop a multiscale theoretical approach for predicting charge mobility in disordered semiconducting polymers.
• To investigate the relationship between chemical structure, physical morphology, and charge transport properties.
• To analyze the role of disorder in charge transport mechanisms.

Main Methods:

• A novel multiscale theoretical framework was employed.
• Simulations focused on poly(9,9-dioctylfluorene) (PFO) as a model system.
• Interchain charge-transfer rates were analyzed to identify dominant transport pathways.

Main Results:

• Charge mobility is primarily governed by pathways exhibiting the highest interchain charge-transfer rates.
• The study demonstrates that disorder is not universally detrimental and can, in some cases, facilitate charge transport.
• Theoretical predictions showed good agreement with experimental time-of-flight mobility data for aligned PFO films.

Conclusions:

• The developed multiscale approach effectively connects molecular and morphological factors to macroscopic charge transport.
• Optimizing polymer morphology and understanding the nuanced effects of disorder are key for enhancing organic electronic device efficiency.
• This work provides a theoretical foundation for designing high-performance semiconducting polymers.