THEORETICAL PREDICTION OF CONDUCTIVITY IN DOPED AND UNDOPED POLYMERS
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Date
1987
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Ohio State University
Abstract
With the discovery of polyacetylene as a commerically viable electrical conductor (when doped with suitable materials), many other polymers became of interest with regard to their conductivity properties. As far as theory is concerned, The traditional Extended Huckel Theory (EHT) and the more recent Valence Effective Hamiltonian (VEH) approach have been applied to study the conductivity bands, their widths, and the band-gaps. On this basis, one can make predictions on the nature of the conductivity. We present here calculations on the polymer systems polybenzobisozazole (PBO) and polybenzobisthiazole (PBI) using the VEH formalism. We also present total energy calculations based on an approximate ab-initio theory to supplement the above calculations.
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Author Institution: Polymer Research Center, University of Cincinnati