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Multi-scale modelling of Electro-active organic polymers

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Material gains

A new class of electronic devices is emerging thanks to progress in new materials, such as electro-active organic polymers and the modelling technology behind them.

Industrial Technologies icon Industrial Technologies

A class of materials know as Pi-conjugated materials can be used to make a special class of substances to develop inexpensive electronic devices, sensors and photovoltaics. The EU-funded project 'Multiscale modelling of electro-active organic polymers' (Modecom) brought together six European partners as well as other international stakeholders. Together, the project partners published their results in almost 50 international journals as well as online. They showed in-depth understanding regarding electro-active conjugated materials at the multiscale, drawing on cutting-edge physics, chemistry, materials and engineering. In effect, the project team outlined key microscopic parameters that control electron and energy transfer processes. It upgraded software to calculate geometric, electronic and optical properties of isolated molecules and polymer chains at the microscopic level. This also involved development of quantum chemical theories related to oligomers and molecules. On another front, the project team integrated data from ultrafast spectroscopy, photoelectron spectroscopy and transport measurements to refine microscopic parameters. Modecom also detailed reliable structure-transport property relationships that bridge the molecular scale, mesoscale and the macroscopic device scale. This involved microscopic and macroscopic device simulation models to analyse organic device performance. All these advances, as well as several other project experiments and successes, enabled Modecom to make significant headway in developing robust, versatile materials. These are set to improve manufacturing, lower prices and spur competition.

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