From Molecules to Organic Light Emitting Diodes

The cover of the April 1st issue of Advanced Functional Materials shows the multiscale simulation of OLEDs. (Source: Wiley-VCH)

The cover of the April 1st issue of Advanced Functional Materials shows the multiscale simulation of OLEDs. (Source: Wiley-VCH)

The research group headed by Denis Andrienko, project leader at the Max Planck Institute for Polymer Research, has developed a set of multiscale simulation techniques which predict macroscopic properties of an organic light emitting diode from its chemical composition. The link between the molecular and mesoscopic scales became possible by combining advanced coarse-graining techniques with efficient simulation algorithms. Implemented, among others, by Pascal Kordt and Jeroen van der Holst, this development facilitated computer simulations of electron and exciton motion in about 100 nanometer-thick OLED layers, i. e. macroscopically large, yet microscopically-resolved systems.
Andrienko explains the prospects of the software for the organic semiconductors industry: “Modern mobile phones already use OLED (AMOLED), and large OLED-based TV screens are entering the market. Yet, the materials design for these applications often progresses via the trial-and-error strategy”, he explains. “In our approach both atomistic morphologies of amorphous OLED layers and charge motion are predicted solely from molecular structures. In contrast to experiments, OLED properties are then directly linked to the underlying chemistry and material morphology.” The expectation, backed up by the European Research Council and financially supported by the German Ministry for Education and Research (grant “Mesomerie”, FKZ 13N10723), is that the computer-based design will rapidly grow in the coming years, allowing companies to save money on synthesis and characterization of new materials. (MPIP Mainz)

References:    P. Kordt  et al.: Modeling of Organic Light Emitting Diodes: From Molecular to Device Properties, Adv.  Funct.  Mater. 25 (2015) 13, 1955; DOI: 10.1002/adfm.201403004
Links:  Max-Planck-Institut für Polymerforschung Mainz

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