Excited-State and Interfacial Properties of Electrically and Optically Active Pi-Conjugated Materials

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Professor Jean-Luc Bredas of the University of Arizona is supported by the Advanced Materials and Processing Program in the Chemistry Division to carry out theoretical calculations and modeling studies with close collaboration with experimentalists. These studies are to verify the theoretical (ab initio and semiempirical techniques including quantum chemistry) approaches, and to determine the relationship between microscopic molecular properties and the macroscopic bulk properties of conjugated polymers. Oligothiophenes, poly (p-phenylene vinylene), related conjugated polymers and their derivatives in their ground-, ionized- and lowest excited states will be evaluated for electronic structures and charge transfer processes taking place at organic-organic interfaces, and organic-metal interfaces in devices. The knowledge gained from these studies will be useful to enhance the performance and efficiencies of electronic materials and devices such as light-emitting diodes. The computational materials chemistry group, which will be started under the award, will have a major impact on the education of students in Materials Chemistry.Computational and modeling studies of electronic materials will be carried out in close collaboration with experimental research scientists. These studies will provide theoretical information to optimize functions of electronic materials and devices prepared from them. In addition, these studies will provide the know-how to design and fabricate highly efficient optical devices such as light-emitting diodes at low cost. The computational materials chemistry group will provide training and hands-on experience to students in this emerging field.