Modelling ferroic functional elements
Modelling ferroic functional elements
Gemming, S.
The modelling concepts of a nanoscale organic field effect transistor on a ferroelectric substrate are presented. The device consists of a ferroelectric substrate with a switchable, macroscopic electric polarisation, an electric-field-sensitive organic molecule, and suitable connectors. The structural and electronic properties of the single components and the major interactions between them are modelled by first-priciples electronic structure calculations. For the influence of the electric field on the optical and the conductivity properties of the larger organic molecules, a related density-functional-based tight-binding scheme was employed, which focusses on the salient features of the electronic system. For the self-assembly of the transistor building blocks, mesoscale approaches based on atomistic pair potentials and on a supramolecular Ising-type modelling have been developped and successfully applied.
Keywords: multi-scale modelling; functional materials; organic field effect transistor; optical properties; conductivity
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Invited lecture (Conferences)
MMM 2006 - International Conference on Multiscale Materials Modelling, 17.-22.09.2006, Freiburg, Brsg., Deutschland -
Contribution to proceedings
MMM 2006 - Third International Conference on Multiscale Materials Modeling, 18.-22.09.2006, Freiburg, Brsg., Deutschland
Proceedings of MMM III, Stuttgart: Fraunhofer IRB Verlag, 3-8167-7206-4, 835-842 -
Invited lecture (Conferences)
SFB 484 - Kooperative Phänomene im Festkörper, 16.10.2007, Augsburg, Germany
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