Modeling of Actual‐Size Organic Electronic Devices from Efficient Molecular‐Scale Simulations

Abstract

AbstractRational development of organic electronic devices requires a molecular insight into the structure–performance relationships that can be established for the organic active layers. However, the current molecular‐scale simulations of these devices are limited to nanometer sizes, well below the micrometer‐sized systems that are needed in order to consider actual‐scale morphologies and to reliably model low dopant concentrations and trap densities. Here, by enabling descriptions of both the short‐range and the long‐range electrostatic interactions in master equation simulations, it is demonstrated that reliable molecular‐scale simulations can be applied to systems 100 times larger than those previously accessible. This quantum leap in the modeling capability allows us to uncover large inhomogeneities in the charge‐carrier distributions. Furthermore, in the case of a blend morphology, charge transport in an actual‐scale device is found to behave differently as a function of applied voltage, compared to the case of a uniform film. By including these features in realistic‐scale descriptions, this methodology represents a major step into a deeper understanding of the operation of organic electronic devices.