Comparative theoretical study of the doping of conjugated polymers: Polarons in polyacetylene and polyparaphenylene

Defect-state calculations on all-trans polyacetylene and polyparaphenylene have been performed in the framework of the adiabatic Hückel Hamiltonian with σ-bond compressibility

J. L. Brédas

2002

Key concepts

Scholarcy highlights

  • Defect-state calculations on all-trans polyacetylene and polyparaphenylene have been performed in the framework of the adiabatic Hückel Hamiltonian with σ-bond compressibility
  • Absorption spectra at low doping levels are shown to be compatible with polaron formation, demonstrating the nonuniqueness of the previously proposed soliton model in explaining these absorption data
  • Interaction between polarons leads to the formation of charged solitons carrying no spin
  • Defects are always correlated in pairs due to the absence of a degenerate ground state
  • Polarons with a binding energy estimated at 0.03 eV are formed on ionization of polyparaphenylene
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