Multiscale modelling of organic semiconductors: from elementary processes to devices

September 12, 2017 to September 15, 2017
Location : IMAG building, University Grenoble Alpes (see


  • Thierry Deutsch (French Alternative Energies and Atomic Energy Commission (CEA), Grenoble, France)
  • Denis Andrienko (Max Planck Institute for Polymer Research, Germany)
  • Xavier Blase (Institut Néel, CNRS, Grenoble, France)
  • Alison B. Walker (University of Bath, United Kingdom)
  • Francesco Mercuri (CNR-ISMN, Italy)
  • Peter Bobbert (TU Eindhoven, The Netherlands, The Netherlands)
  • Wolfgang Wenzel (Karlsruhe Institute of Technology (Germany), Germany)




Organic materials, i.e. carbon-based small molecules or polymers, have the potential to develop an electronics technology that is flexible, printable, wearable and cost-efficient. To bring these products to market, efficiencies and lifetimes of devices based on organic layers need to be improved by choosing appropriate combinations of organic semiconductors. The aim of the modelling is to pre-screen material combinations and to assist the lengthy process of synthesizing and testing new materials.

Elementary processes in organic field effect transistors [1], light-emitting-devices [2], and photovoltaic cells [3] include charge transport [4, 5], charge transfer upon doping [6], exciton dissociation [7-9], and singlet fission [10, 11]. A quantitative modelling of such processes has yet to be achieved. The complication for organic semiconductors is that they are highly sensitive to the molecular electronic structure, local molecular ordering, and mesoscopic material morphology. We are therefore dealing with a complex multiscale problem, where expertise of several communities is required in order to predict molecular arrangements in heterogeneous multilayered structures, to describe charge transfer effects in doped materials, to account for delocalization of charged and excited states, etc. These aspects place strong constraints on the theoretical methods that must be accurate but also transferable across the scales.

Towards this goal, this workshop brings together the academic and industrial expertise of the leading experimental and theoretical groups in the field of organic semiconductors.



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[10] T Van Voorhis, Nature Physics (2015) 11, 300
[11] H Tamura, et al Phys. Rev. Lett. (2015) 115, 107401.