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Correlation effects in the optical spectra of porphyrin oligomer chains: Exciton confinement and length dependence

AutorHogan, Conor; Palummo, Maurizia; Gierschner, Johannes; Rubio, Angel
Fecha de publicación2013
EditorAmerican Institute of Physics
CitaciónJournal of Chemical Physics 138(2): 024312 (2013)
ResumenExcited states of ethylene-linked free-base porphyrin oligomers and polymer are studied using many-body perturbation theory (MBPT) within the GW approximation and the Bethe-Salpeter equation. Trends in the electronic levels with oligomer length are analysed and the correct long-range behaviour in the band gap is obtained. High polarizabilities and strong redshifts in the optical absorption peaks are predicted in agreement with observations on other strongly conjugated oligoporphyrins. We explain these trends by means of spatial and spectral analyses of the exciton character. Although Wannier-Mott and charge-transfer excitons are identified in the optical spectra, the strongest polarizabilities are actually associated with small, tightly bound excitons (Frenkel-like), in contrast to expectations. Furthermore, the common procedure of extrapolating polymer properties from oligomer calculations is examined from a MBPT perspective. © 2013 American Institute of Physics.
Versión del editorhttp://dx.doi.org/10.1063/1.4773582
Identificadoresdoi: 10.1063/1.4773582
issn: 0021-9606
e-issn: 1089-7690
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