Computational insights into carrier transfer and injection in liquid organic insulators

Carrier conduction and injection properties in organic liquid insulator is investigated from an atomistic point of view. n-hexane is chosen as a simple model. Hole mobilities in n-hexane is computed with molecular dynamics, quantum chemical and kinetic Monte Carlo calculations. Hole injection current is computed via semi-phenomenological models with the aid of quantum chemical calculations. At low electric field, hole mobility is comparable to that of ions, however, in electric fields approaching the dielectric breakdown field, hole mobility becomes larger than that of ions. As pointed out for charge injection in organic semiconductors, the success of F-N model is probably accidental because the thickness of the potential barrier is larger than the distance between hopping sites. The injection current rapidly increases with the electric field above 10
²
kV/mm.