Organic light emitting diodes (OLED) play an important role in commercial displays and are promising candidates for energy-efficient lighting applications. Although they have been continuously developed since their discovery in 1987, some unresolved challenges remain. The performance of OLEDs is determined by a multifaceted interplay of materials and device architectures. A commonly used technique to overcome the charge injection barrier from the electrodes to the organic layers, are doped injection layers. The optimization of doped injection layers is critical for high-efficiency OLED devices, but has been driven mainly by chemical intuition and experimental experience, slowing down the progress in this field. Therefore, computer-aided methods for material and device modeling are promising tools to accelerate the device development process. In this work, we studied the effect of doped hole injection layers on the injection barrier in dependence on material and layer properties by using a parametric kinetic Monte Carlo model. We were able to quantitatively elucidate the influence of doping concentration, material properties, and layer thickness on the injection barrier and device conductivity, leading to the conclusion that our kMC model is suitable for virtual device design.

4,4-bis(carbazol-9-yl)-2,2-biphenyl (CBP) is widely used as a host material in phosphorescent organic light-emitting diodes (PhOLEDs). In the present study, we simulate the absorption spectra of CBP in gas and condensed...

All-carbon field-effect transistors, which combine carbon nanotubes and graphene hold great promise for many applications such as digital logic devices and single-photon emitters. However, the understanding of the physical properties of carbon nanotube (CNT)/graphene hybrid systems in such devices remained limited. In this combined experimental and theoretical study, we use a quantum transport model for field-effect transistors based on graphene electrodes and CNT channels to explain the experimentally observed low on currents. We find that large graphene/CNT spacing and short contact lengths limit the device performance. We have also elucidated in this work the experimentally observed ambipolar transport behavior caused by the flat conduction- and valence-bands and describe non-ideal gate-control of the contacts and channel region by the quantum capacitance of graphene and the carbon nanotube. We hope that our insights will accelerate the design of efficient all-carbon field-effect transistors.

Small-molecule-based amorphous organic semiconductors (OSCs) are essential components of organic photovoltaics and organic light-emitting diodes. The charge carrier mobility of these materials is an integral and limiting factor in regard to their performance. Integrated computational models for the hole mobility, taking into account structural disorder in systems of several thousand molecules, have been the object of research in the past. Due to static and dynamic contributions to the total structural disorder, efficient strategies to sample the charge transfer parameters become necessary. In this paper, we investigate the impact of structural disorder in amorphous OSCs on the transfer parameters and charge mobilities in different materials. We present a sampling strategy for incorporating static and dynamic structural disorder which are based on QM/MM methods using semiempirical Hamiltonians and extensive MD sampling. We show how the disorder affects the distributions of HOMO energies and intermolecular couplings and validate the results using kinetic Monte Carlo simulations of the mobility. We find that dynamic disorder causes an order of magnitude difference in the calculated mobility between morphologies of the same material. Our method allows the sampling of disorder in HOMO energies and couplings, and the statistical analysis enables us to characterize the relevant time scales on which charge transfer occurs in these complex materials. The findings presented here shed light on the interplay of the fluctuating amorphous matrix with charge carrier transport and aid in the development of a better understanding of these complex processes.