Optical enhancement in heteroleptic Ru(II) polypyridyl complexes using electron-donor ancillary ligands (Articolo in rivista)

Type
Label
  • Optical enhancement in heteroleptic Ru(II) polypyridyl complexes using electron-donor ancillary ligands (Articolo in rivista) (literal)
Anno
  • 2014-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp409733a (literal)
Alternative label
  • Dong R.; Calzolari A.; Di Felice R.; El-Shafei A.; Hussain M.; Buongiorno Nardelli M. (2014)
    Optical enhancement in heteroleptic Ru(II) polypyridyl complexes using electron-donor ancillary ligands
    in Journal of physical chemistry. C
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Dong R.; Calzolari A.; Di Felice R.; El-Shafei A.; Hussain M.; Buongiorno Nardelli M. (literal)
Pagina inizio
  • 8747 (literal)
Pagina fine
  • 8755 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://www.scopus.com/inward/record.url?eid=2-s2.0-84899829963&partnerID=q2rCbXpz (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 118 (literal)
Rivista
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  • 17 (literal)
Note
  • Scopu (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Department of Physics, North Carolina State University, Raleigh, NC 27607, United States; CNR-NANO Istituto Nanoscienze, Centro S3, 41125 Modena, Italy; Department of Physics, University of North Texas, Denton, TX 76203, United States; Department of Physics and Astronomy, University of Southern California, Los Angeles, CA 90089, United States; Polymer and Color Chemistry Program, North Carolina State University, Raleigh, NC 27695, United States; Department of Physic, University of North Texas, Denton, TX 76203, United States; CSMD, Oak Ridge National Laboratory, Oak Ridge, TN 37831, United States (literal)
Titolo
  • Optical enhancement in heteroleptic Ru(II) polypyridyl complexes using electron-donor ancillary ligands (literal)
Abstract
  • Organic dyes are a viable alternative to silicon for energy conversion. Using simulations from first-principles, we show that chemical manipulation is a powerful tool for tuning the optical absorption spectra of a special class of dyes in a way that is convenient for exploitation in dye-sensitized solar cells. Specifically, we have carried out density functional theory calculations on three Ru(II) polypyridyl complexes with electron-donor ancillary ligands. These complexes were recently developed to study how different electron-donor ancillary ligands affect the photophysical and electrochemical properties of these dyes for light harvesting and photon-to-electron conversion efficiency. We found that the electron-donor ancillary ligands significantly enhance the light harvesting in the visible and the near-infrared regions relative to the reference dye N3. Furthermore, we detected a decrease in the ionization potential, which improves the energy alignment with the redox potentials of the electrolyte. These findings demonstrated that better organic materials for energy applications were developed. © 2014 American Chemical Society. (literal)
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