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Molecular modelling of the photoconduction mechanism by charged solitons intrans-polyacetylene: I

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Molecular Engineering

Abstract

It is possible to rationalize the different steps involved in the photoconductivity observed intrans-polyacetylene (t-PA) in terms of a simple chemical model. The interchain electron transfer (IET) and the intrachain polaron capture by neutral solitons proposed by Orensteinat al. may be represented within a simple molecular orbital (MO) picture. An efficiency index for the IET is proposed in terms of the binding energy of the charged polarons and of the electronic chemical potential. The predictive power of the efficiency index is analyzed in the context of the global softness concept. An MO protocol is described to obtain estimates of the IET hopping probabilities.

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Authors and Affiliations

  1. Departamento de Química, Centro de Mecánica Cuántica Aplicada, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile

    Patricia Pérez & Renato Contreras

Authors
  1. Patricia Pérez
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  2. Renato Contreras
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Pérez, P., Contreras, R. Molecular modelling of the photoconduction mechanism by charged solitons intrans-polyacetylene: I. Mol Eng 6, 229–237 (1996). https://doi.org/10.1007/BF01886372

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  • DOI: https://doi.org/10.1007/BF01886372

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