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Exciton dissociation dynamics in model donor-acceptor polymer heterojunctions. I. Energetics and spectra

J. Chem. Phys. 122, 214719 (2005); doi:10.1063/1.1924540

Published 8 June 2005

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Eric R. Bittner, John Glenn Santos Ramon, and Stoyan Karabunarliev
Department of Chemistry and Center for Materials Chemistry, University of Houston, Houston, Texas 77204
In this paper we consider the essential electronic excited states in parallel chains of semiconducting polymers that are currently being explored for photovoltaic and light-emitting diode applications. In particular, we focus upon various type II donor-acceptor heterojunctions and explore the relation between the exciton binding energy to the band offset in determining the device characteristic of a particular type II heterojunction material. As a general rule, when the exciton binding energy is greater than the band offset at the heterojunction, the exciton will remain the lowest-energy excited state and the junction will make an efficient light-emitting diode. On the other hand, if the offset is greater than the exciton binding energy, either the electron or hole can be transferred from one chain to the other. Here we use a two-band exciton to predict the vibronic absorption and emission spectra of model polymer heterojunctions. Our results underscore the role of vibrational relaxation and suggest that intersystem crossings may play some part in the formation of charge-transfer states following photoexcitation in certain cases. ©2005 American Institute of Physics
History: Received 17 February 2005; accepted 4 April 2005; published 8 June 2005
Permalink: http://link.aip.org/link/?JCPSA6/122/214719/1
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KEYWORDS and PACS

Keywords
PACS
  • 71.20.Rv
    Electronic structure of polymers and organic compounds
  • 71.35.-y
    Excitons and related phenomena
  • 73.40.Lq
    Electrical properties of other semiconductor-to-semiconductor contacts, p–n junctions, and heterojunctions excluding III–V semiconductor-to-semiconductor
  • 73.20.Mf
    Collective excitations (surface/interface states) including excitons, polarons, plasmons and other charge-density excitations
  • 71.45.-d
    Collective effects (condensed matter electronic structure)
  • 78.30.Ly
    Infrared and Raman spectra in disordered solids
  • YEAR: 2005

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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