Analytical Sciences Group Laboratory

Case Study

Computational Predictions of the Stability of Electronic Materials

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There is growing interest in the development of organic electronic materials, and in recent years ASG has worked closely with customers on  the stability of organic semi-conducting materials for devices such as Field effect transistors. Computational chemistry methods have been employed in the prediction of the environmental stability of both p-type and n-type materials. Prediction has been possible by combining calculated electronic properties, such as the ionisation potential, electron affinity, band gaps and molecular orbital energies, with analytical data. Calculated structural information has also been of value in these studies. All this data has been collated in an in-house database, and can be mined effectively using sophisticated data visualisation packages such as Spotfire. Relationships between experimental and calculated data can be explored and trends can be used to give an indication of the relative stability for materials that do not have any relevant experimental data or have not yet been synthesised.

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