Ab Initio Determination of Ground and Excited State Oxidation Potentials of Organic Chromophores for Dye-Sensitized Solar Cells (Articolo in rivista)

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  • Ab Initio Determination of Ground and Excited State Oxidation Potentials of Organic Chromophores for Dye-Sensitized Solar Cells (Articolo in rivista) (literal)
Anno
  • 2010-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp1088965 (literal)
Alternative label
  • Mariachiara Pastore, Simona Fantacci, Filippo De Angelis (2010)
    Ab Initio Determination of Ground and Excited State Oxidation Potentials of Organic Chromophores for Dye-Sensitized Solar Cells
    in The Journal of Physical Chemistry C
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Mariachiara Pastore, Simona Fantacci, Filippo De Angelis (literal)
Pagina inizio
  • 22742 (literal)
Pagina fine
  • 22750 (literal)
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  • http://pubs.acs.org/doi/abs/10.1021/jp1088965 (literal)
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  • 114 (literal)
Rivista
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  • 9 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 51 (literal)
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  • Mariachiara Pastore, Simona Fantacci, Filippo De Angelis :Istituto CNR di Scienze e Tecnologie Molecolari c/o Dipartimento di Chimica, CNR-ISTM Perugia, via Elce di Sotto 8, I-06123 Perugia, Italy, Simona Fantacci: Center for Biomolecular Nanotechnologies, Italian Institute of Technology, Via Barsanti, I-73010 Arnesano, Lecce, Italy (literal)
Titolo
  • Ab Initio Determination of Ground and Excited State Oxidation Potentials of Organic Chromophores for Dye-Sensitized Solar Cells (literal)
Abstract
  • Ab initio calculations of the ground state oxidation potential (GSOP) and excited state oxidation potential (ESOP) are reported for a set of four triphenylamine-based dyes for dye-sensitized solar cell (DSSC) applications, with increasing degree of charge transfer. The performance of DFT in predicting GSOP is evaluated by employing various exchange-correlation (x-c) functionals, with different amounts of Hartree-Fock exchange and different combinations of correlation functionals. The choice of the correlation part of the x-c functional was crucial in getting accurate GSOPs. For excited state geometry optimizations, needed to calculate the adiabatic excitation energies E0-0 and therefore the ESOPs, the use of hybrid functionals with a large amount (50%) of nonlocal Hartree-Fock exchange has been shown to be mandatory to avoid the formation of artificial minima in correspondence of a twisted geometries with a high degree of charge transfer. Our results show that a proper DFT/TDDFT approach can provide a reliable description, within 0.2-0.3 eV, of both GSOP and ESOP compared to experimental values for dyes of relevant interest for the DSSCs technology. This paves the way, along with the absorption spectra simulation, to the efficient computational screening of new dyes for DSSC devices. (literal)
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