A n-vector model for charge transport in molecular semiconductors

Area of Science:

• Condensed Matter Physics
• Materials Science
• Computational Chemistry

Background:

• Lattice models are crucial for understanding charge transport in molecular semiconductors.
• Existing models often lack detailed molecular structure and correlated disorder effects.

Purpose of the Study:

• To develop a novel lattice model for simulating charge transport in molecular semiconductors.
• To incorporate molecular topology and correlated disorder effects into charge transport simulations.

Main Methods:

• Developed a coarse-grained lattice model mapping molecular sites to spin vectors.
• Incorporated molecular topology-dependent couplings and correlated transfer integrals/site energies.
• Simulated charge motion in bulk molecular semiconductors.

Main Results:

• The model successfully simulates the interplay of molecular topology and correlated disorder on charge transport.
• Analyzed the impact of orientational correlations, molecular topology, and intermolecular interactions.

Conclusions:

• The developed lattice model provides a powerful tool for studying charge transport in molecular semiconductors.
• It enables explicit simulation of structure-disorder interplay, guiding the design of advanced materials.