Multiscale modeling of current voltage curve for organic single layer device

Abstract

In this paper the results of validation of originally developed device-modeling tool on realistic organic-based devices are presented. Hole-only devices with α-NPD as a hole conductive layer are modeled. All material properties of α-NPD are obtained from first-principles calculations at atomistic level, and charge carrier mobilities are calculated using the Monte-Carlo method. A comparison of the simulation results with experimental data obtained for real devices shows a good correspondence. We also performed the sensitivity analysis of calculated results to model parameters. It is shown that the uncertainty in the dispersion of site energies σ makes the largest contribution to the uncertainty of predicted current-voltage characteristic of an organic electronic device.