For the design of organic semiconductor devices such as organic light-emitting devices and solar cells, it is of crucial importance to solve the underlying charge transport equations efficiently and accurately. Only a fast and robust solver allows the use of fitting algorithms for parameter extraction and variation. Introducing appropriate models for organic semiconductors that account for the disordered nature of hopping transport leads to increasingly nonlinear and more strongly coupled equations. The solution procedures we present in this study offer a versatile, robust, and efficient means of simulating organic semiconductor devices. They allow for the direct solution of the steady-state drift-diffusion problem. We demonstrate that the numerical methods perform well in combination with advanced physical transport models such as energetic Gaussian disorder, density-dependent and field-dependent mobilities, the generalized Einstein diffusion, traps, and its consistent charge injection model.

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Using a simple test‐problem, we compare numerical results for the stationary semiconductor device continuity equation for electrons, obtained by the well known Box‐scheme, by Zlamal's Finite Element and by van Welij's Finite Element scheme as well as by two new discretization schemes. To interpret these results a classification of the considered schemes is proposed.

Organic light-emitting devices (OLEDs) consist of a stack of multiple thin film layers whose thicknesses influence both the optical and electronic performance. Upon injection and transport, the charge carriers may recombine to form excitons that diffuse and decay radiatively, thus leading to distinct recombination and emission zone profiles. We present systematic combinatorial experiments for parameter extraction and validation of our comprehensive device model. The electronic model is based on drift-diffusion combined with exciton diffusion and decay. The optical part of the model considers the emission to originate from embedded radiative dipoles. We demonstrate the extraction of mobility parameters and energy barriers and validate the optical model using angular emission as well as photoluminescence data.