Computational Modeling of the Photophysics of Conjugated Polymers

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This award to Professor David Yaron of Carnegie Mellon University is supported by the Advanced Materials and Processing Program in the Chemistry Division and the Materials Theory Program in the Division of Materials Research. The focus of the research will be the applications of quantum chemistry to the molecular photodynamics and electronic structures of conducting polymers and other related materials. A combination of computational tools and theoretical models such as "Intermediate Neglect of Differential Overlap" (INDO) Hamiltonians with periodic boundary conditions, dynamic dielectric screening and effective particle methods will be used to determine the structure-property relationships and photophysical properties in conjugated polymers. Polydiacetylenes, poly(para-phenylene vinylene), polythiophenes and polyanilines will be studied in solution and as thin films. Theoretical models and computational tools will be used to study the electronic and photophysical properties of conducting polymers and other related materials. The knowledge gained from these studies will have applications in the design, synthesis and fabrication of high performance and low cost conducting polymers for applications in electronic and photonic devices. These custom designed polymers will be robust and will be suitable for environmentally stable applications.