Properties of Polymers and Organic Compounds

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.