Charge carrier motion in disordered conjugated polymers: a multiscale Ab initio study.

Area of Science:

• Computational physics
• Materials science
• Organic electronics

Background:

• Phenomenological models are widely used for carrier transport in disordered conjugated polymers.
• These models often rely on assumptions that may not fully capture the microscopic complexities.
• Understanding charge carrier motion is crucial for optimizing organic electronic devices.

Purpose of the Study:

• To develop a novel ab initio multiscale method for simulating carrier transport in large disordered systems.
• To gain unprecedented microscopic insights into carrier motion within conjugated polymers.
• To validate the simulation method by comparing results with experimental data.

Main Methods:

• Developed an ab initio multiscale simulation approach.
• Directly calculated electronic states and electron-phonon coupling constants.
• Simulated carrier transport in disordered conjugated polymers, specifically poly(3-hexylthiophene) (P3HT).

Main Results:

• Obtained detailed microscopic information on carrier motion in conjugated polymers.
• Identified limitations in current phenomenological models based on simulation insights.
• Achieved macroscopic mobility values for P3HT that match literature experimental results.

Conclusions:

• The developed ab initio method provides a powerful tool for understanding carrier transport in complex organic materials.
• Simulation results challenge existing assumptions in phenomenological transport models.
• The method's accuracy is confirmed by agreement with experimental data for P3HT mobility.