Electronic Structure of Pristine and Highly Doped ConductingPolymers

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Research will be undertaken which will assist in the design of new materials with desired physical properties. This research will be based on understanding the factors which influence the structure and electronic properties of electroactive polymers. The first part of the work deals with the "band structure engineering" of electroactive polymers. This is made possible by a combination of accurate total energy and gradient calculations first leading to reliable predictions of the geometric structure which is not readily available from experimental data. Based on the established structures, accurate band structure predictions can be carried out. The effects of non-planarity, three-dimensional, interactions and soliton lattices are taken into account. Variations of chemical composition will be analyzed. In the second part of the research, the vibrational spectra of conjugated polymers will be calculated. The approach, which relies on empirical scaling calculations on monomers and dimers but does not use empirical data from the polymer, should make experimental infrared and Raman spectra much more useful in determining structural features of a large class of important materials for which present structural data is either incomplete or impossible to obtain. %%%