THEORETICAL STUDIES OF THE PHYSICS OF CHARGED DEFECT FORMATION IN DOPED ORGANIC POLYMERS : TOWARDS A COHERENT THEORETICAL PICTURE

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Abstract
From Hartree-Fock self-consistent-field calculations on trans-polyacetylene, polyparaphenylene, and polypyrrole, a coherent theoretical description emerges for the physics of conducting doped organic polymers. The importance of the geometric modifications that occur on the polymer chains upon charge transfer is stressed. These modifications are shown to lead to the appearance of electronic states in the gap that play a major role in the conductivity mechanism. MNDO calculations on trans-polyacetylene chains indicate that the geometries of soliton or polaron defects vary significantly with their charge state

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