Carrier transport simulation in a model liquid crystalline system with the biaxial Gay–Berne potential

摘要

In this paper, we performed carrier transport simulation to understand the unusual temperature dependence of the carrier mobility observed in nematic liquid crystals. For this purpose, we made a model liquid crystalline system consisting of biaxial Gay–Berne particles, and then we simulated hopping transport between these particles. The hopping rate was formulated suitably for the biaxial Gay–Berne particles based on the investigation of the electronic overlaps between actual aromatic molecules. The carrier transport simulation was performed by master equation method on the model system prepared by N-P-T ensemble Monte Carlo simulation. We reproduced gradual mobility increase in the nematic phase as a result of the change in the short range molecular order.