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This project is a collaboration between Emilio Artacho in the Department of Earth Sciences, Michel Côté at the Université de Montréal, Peter Haynes, Carla Molteni at King's College London, Richard Needs and Michael Rohlfing at Universität Münster.
Polymers and organic semiconductors are currently the subject of
intense investigation as alternatives to conventional inorganic
semiconductors for building low-cost electronic devices. However, many
challenges remain in the understanding of their basic properties. Our
goal is to analyse, with the help of ab initio calculations, the
electronic properties of these materials which play an important role
in their practical applications.
The absorption spectrum of a polymer is an important quantity,
available experimentally, for assessing the electronic properties of
these materials. However, the calculation of the absorption spectrum
remains a challenge for ab initio techniques. Our aim is to evaluate
the present methods proposed for calculating absorption spectra, and
contribute further to their development so as to include important
processes such as structural relaxation in the excited states.
Since ab initio calculations can directly assess the physical
properties of materials, they are an ideal tool for the study and the
design of new compounds. It is therefore possible to investigate new
structures, to predict their properties and to suggest possible
modifications in order to tailor certain properties. We have already
begun to do this in the study of the boron nitride analogues of the
technologically important conjugated polymers.
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