Modeling of Spatially Correlated Energetic Disorder in Organic Semiconductors.

Mesoscale modeling of organic semiconductors relies on solving an appropriately parametrized master equation. Essential ingredients of the parametrization are site energies (driving forces), which enter the charge transfer rate between pairs of neighboring molecules. Site energies are often Gaussian-distributed and are spatially correlated.

Parameter-free continuous drift-diffusion models of amorphous organic semiconductors.

Continuous drift-diffusion models are routinely used to optimize organic semiconducting devices. Material properties are incorporated into these models via dependencies of diffusion constants, mobilities, and injection barriers on temperature, charge density, and external field. The respective expressions are often provided by the generic Gaussian disorder models, parametrized on experimental data.

Parametrization of Extended Gaussian Disorder Models from Microscopic Charge Transport Simulations.

Simulations of organic semiconducting devices using drift-diffusion equations are vital for the understanding of their functionality as well as for the optimization of their performance. Input parameters for these equations are usually determined from experiments and do not provide a direct link to the chemical structures and material morphology. Here we demonstrate how such a parametrization can be performed by using atomic-scale (microscopic) simulations.