Electronic Properties of Polyaniline
Geometry, band structure, and electronic excitations are studied in tetramers and polymers built up from the emeraldine structural unit. Special attention is focused on the bipolaron and polaron conformations of the conducting emeraldine salt form. It is found that, in contrast to all other conducting polymers, only one defect band appears in the gap. The calculated electronic excita-tion spectrum for the emeraldine salt tetramer having a bipolaron conformation is shown to compare favourably with the optical absorption spectrum for the same system. For poly-emeraldine salt, however, we are able to present strong evidence that the polaron conformation is stable.
KeywordsBand Structure Optical Absorption Spectrum Interband Transition Emeraldine Base Emeraldine Salt
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