Refined drift-diffusion model for the simulation of charge transport across layer interfaces in organic semiconductor devices

Abstract

We present a new approach to simulate the transport of charges across organic/organic layer interfaces in organic semiconductor devices. This approach combines the drift-diffusion formalism away from the interface with a hopping description of the charge transport in the vicinity of the interface. It has been implemented in the commercial software SETFOS allowing for fast simulations of the complete device. This new model takes into account both recombination and generation mechanisms across the interface enabling the modeling of charge-generation/recombination interfaces for the numerical simulation of tandem devices. Using this approach, it is also possible to simulate devices using 1,4,5,8,9,11-Hexaazatriphenylenehexacarbonitrile as a hole-injection layer. This particular material has a very deep HOMO level (approximately 9.5 eV), which would seemingly prevent such a layer to be used as a hole-injection material in the framework of traditional drift-diffusion models.