Ab-initio calculation of quasi-particle bandstructure, exciton binding energies and dielectric properties of polythiophene

J.W. van der Horst, P.A. Bobbert, Peter A. Bobbert, M.A.J. Michels, G. Brocks, Paul J. Kelly

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Abstract

We use the ab-initio many-body GW method to calculate the quasi-particle spectrum of polythiophene. For the isolated chain, we find a large increase of the gap compared to DFT-LDA calculations (1.2 eV). The result (4.1 eV) exceeds experimental values, due to the absence of long-range screening in 1D. 3D screening will reduce the gap. With dielectric constants ε and ε, calculated semi-classically, εeff becomes 3.0 and the exciton binding energy is found to be about 1.0 eV; the exciton size is about 2 unit cells, i.e. 4 monomers.
Original languageUndefined
Pages (from-to)333-334
Number of pages2
JournalSynthetic metals
Volume1999
Issue number101
DOIs
Publication statusPublished - 1999

Keywords

  • Polythiophene and derivatives
  • IR-74020
  • Many-body and quasiparticle theories
  • METIS-128730
  • Molecular Dynamics
  • Green function methods
  • Density functional calculations

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