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Publication Detail
A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. II. Coulomb interaction effects in single conjugated polymer chains
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Miranda RP, Fisher AJ, Stella L, Horsfield AP
  • Publisher:
    AMER INST PHYSICS
  • Publication date:
    28/06/2011
  • Journal:
    J CHEM PHYS
  • Volume:
    134
  • Issue:
    24
  • Print ISSN:
    0021-9606
  • Language:
    EN
  • Keywords:
    conducting polymers, excited states, excitons, HF calculations, molecular dynamics method, photoexcitation, polarons, wave functions, PHOTOVOLTAIC CELLS, MOLECULAR-DYNAMICS, ENERGY-GAP, POLYACETYLENE, POLYENES, DIODES, PHOTOEXCITATION, HETEROJUNCTIONS, DELOCALIZATION, TRANSITION
  • Addresses:
    Miranda, RP
    UCL
    UCL Dept Phys & Astron
    London
    WC1E 6BT
    England

    UCL
    London Ctr Nanotechnol
    London
    WC1E 6BT
    England

    Univ Pais Vasco
    Ctr Fis Mat CSIC UPV EHU MPC
    ETSF Sci Dev Ctr
    Dpto Fis Mat
    E-20018
    San Sebastian
    Spain

    DIPC
    E-20018
    San Sebastian
    Spain
Abstract
Conjugated polymers have attracted considerable attention in the last few decades due to their potential for optoelectronic applications. A key step that needs optimisation is charge carrier separation following photoexcitation. To understand better the dynamics of the exciton prior to charge separation, we have performed simulations of the formation and dynamics of localised excitations in single conjugated polymer strands. We use a nonadiabatic molecular dynamics method which allows for the coupled evolution of the nuclear degrees of freedom and of multiconfigurational electronic wavefunctions. We show the relaxation of electron-hole pairs to form excitons and oppositely charged polaron pairs and discuss the modifications to the relaxation process predicted by the inclusion of the Coulomb interaction between the carriers. The issue of charge photogeneration in conjugated polymers in dilute solution is also addressed. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3600404]
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