Published October 9, 2017 | Version v1
Journal article Restricted

Rational In Silico Design of an Organic Semiconductor with Improved Electron Mobility

Authors/Creators

  • 1. Karlsruhe Institute of Technology Hermann-von-Helmholtz-Platz 1 76344 Eggenstein-Leopoldshafen, Germany
  • 2. Karlsruhe Institute of Technology Kaiserstraße 12, 76131 Karlsruhe
  • 3. CNRS-Université de Strasbourg 23, rue du Loess, BP 43, 67034 Strasbourg cedex 2, France

Description

Organic semiconductors find a wide range of applications, such as in organic light emitting diodes, organic solar cells, and organic field effect transistors. One of their most striking disadvantages in comparison to crystalline inorganic semiconductors is their low charge-carrier mobility, which manifests itself in major device constraints such as limited photoactive layer thicknesses. Trial-and-error attempts to increase charge-carrier mobility are impeded by the complex interplay of the molecular and electronic structure of the material with its morphology. Here, the viability of a multiscale simulation approach to rationally design materials with improved electron mobility is demonstrated. Starting from one of the most widely used electron conducting materials (Alq3), novel organic semiconductors with tailored electronic properties are designed for which an improvement of the electron mobility by three orders of magnitude is predicted and experimentally confirmed.

Notes

The authors acknowledge funding by the Helmholtz program "Science and Technology of Nanosystems" (STN), the EXTMOS EU project (grant number: 646176), the Transregio "3Met" Project C5 and the CarlZeiss Foundation for funding the project "Multiskalen Modellierung elektronischer Eigenschaften von Materialien in der organischen Elektronik". The calculations were performed on the computational resources bwUniCluster and ForHLR Phase I funded by the Ministry of Science, Research and the Arts Baden-Württemberg and DFG ("Deutsche Forschungsgemeinschaft"). UV–vis–NIR absorption spectrophotometry and PESA were made available by the Federal Ministry of Education and Research (BMBF) under contract 03EK3504 (project TAURUS).

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Additional details

Funding

European Commission
EXTMOS - EXTended Model of Organic Semiconductors 646176