Temperature Effects on the Scattering of Polarons and Bipolarons in Organic Conductors
2014 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 118, no 32, 6272-6277 p.Article in journal (Refereed) Published
The scattering process between an electron-polaron and a hole-bipolaron has been simulated using a version of the Su-Schrieffer-Heeger (SSH) model modified to include an external electric field, Coulomb interactions, and temperature effects in the scope of nonadiabatic molecular dynamics. The simulations reveal remarkable details concerning the polaron-bipolaron recombination reaction. It is found that there exists a critical temperature regime below which a hole-bipolaron and a mixed state composed by an electron-polaron and an exciton are formed and a hole-bipolaron and a free electron are the resulting products of the collisional process, if the temperature is higher than the critical value. In addition, it is obtained that both channels depend sensitively on the strength of the applied electric field. These significant results may provide guidance to understand processes regarding electro-luminescence in polymer diodes.
Place, publisher, year, edition, pages
American Chemical Society , 2014. Vol. 118, no 32, 6272-6277 p.
IdentifiersURN: urn:nbn:se:liu:diva-110477DOI: 10.1021/jp505590gISI: 000340439800017PubMedID: 25076206OAI: oai:DiVA.org:liu-110477DiVA: diva2:746963
Funding Agencies|Swedish Research Council (VR); Brazilian Research Council CNPq; Brazilian Research Council CAPES; Brazilian Research Council FINATEC2014-09-152014-09-122014-09-15