Developing Novel Lattice Mapping for Accurate and Efficient Charge Transport Modeling from Atomistic Morphology

Area of Science:

• Computational materials science
• Organic electronics
• Charge transport phenomena

Background:

• Accurate computation of charge carrier mobility is crucial for designing organic electronic devices like OLEDs.
• Existing methods face challenges in handling complex morphologies and multicharge systems.
• Predicting mobility solely from molecular structures requires efficient computational approaches.

Purpose of the Study:

• To develop an ab initio numerical method for calculating charge carrier mobility in disordered organic materials.
• To address computational challenges in determining site energies for multicharge systems.
• To enable accurate simulation of charge carrier trajectories based on molecular structure and morphology.

Main Methods:

• Kinetic Monte Carlo (KMC) simulations utilizing Marcus rates.
• Ab initio calculations of transfer integrals and site energies.
• Development of a novel lattice mapping method for efficient parameter extraction from realistic morphologies.

Main Results:

• The KMC method, using derived Marcus rates, accurately predicts charge carrier mobility.
• The novel lattice mapping method efficiently computes transfer integrals and site energies.
• Simulations showed good agreement between computed and experimental mobility values.
• The model successfully simulated exciton formation, demonstrating applicability to multicharge systems.

Conclusions:

• The developed numerical method accurately simulates charge carrier mobility in organic materials from molecular structures.
• The lattice mapping approach efficiently handles realistic morphologies and multicharge systems.
• This tool aids in the design and optimization of organic electronic devices by providing accurate charge transport simulations.