Forschungs- & Entwicklungsinformationsdienst der Gemeinschaft - CORDIS

Computation of the electronic and optical properties of polymers and molecular materials

We use quantum chemical computational techniques to calculate the electronic and optical properties of polymers and molecular materials. The electronic properties include the energies and electronic structure of the valence and conduction bands as well as bandgap energies. The calculations of the optical properties deal with the optical absorption spectra and the nonlinear second order and third order electrical polarizabilities. We apply this approach to predict the properties of organic compounds, either polymers or molecular materials, in the context of their applications in the field of information technology (displays, electrooptic couplers, frequency doubling and tripling). These calculations are used to screen large series of compounds and their results allow the synthetic efforts to be directed towards the most promising systems.

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Universite de Mons-Hainaut
20,Place du Perc
7000 Mons
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