Time-dependent density functional theory modeling of spin-orbit coupling in ruthenium and osmium solar cell sensitizers (Articolo in rivista)

Type
Label
  • Time-dependent density functional theory modeling of spin-orbit coupling in ruthenium and osmium solar cell sensitizers (Articolo in rivista) (literal)
Anno
  • 2014-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp500869r (literal)
Alternative label
  • Ronca E.; De Angelis F.; Fantacci S. (2014)
    Time-dependent density functional theory modeling of spin-orbit coupling in ruthenium and osmium solar cell sensitizers
    in Journal of physical chemistry. C
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Ronca E.; De Angelis F.; Fantacci S. (literal)
Pagina inizio
  • 17067 (literal)
Pagina fine
  • 17078 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://www.scopus.com/inward/record.url?eid=2-s2.0-84902670354&partnerID=q2rCbXpz (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 118 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 30 (literal)
Note
  • Scopu (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Istituto CNR di Scienze e Tecnologie Molecolari (CNR-ISTM), Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO), via Elce di Sotto 8, I-06123 Perugia, Italy; Dipartimento di Chimica, Universit√† Degli Studi di Perugia, via Elce di Sotto 8, I-06123 Perugia, Italy (literal)
Titolo
  • Time-dependent density functional theory modeling of spin-orbit coupling in ruthenium and osmium solar cell sensitizers (literal)
Abstract
  • We report on the relevance of spin-orbit coupling on the optical properties of Ru(II)- and Os(II)-polypyridyl dyes effectively employed in dye-sensitized solar cells (DSCs). We include relativistic effects on time-dependent density functional theory calculations of selected complexes by using different levels of calculations, i.e., the scalar zero-order regular approximation (ZORA) and the fully relativistic ZORA including spin-orbit coupling, in such a way so as to disentangle and evaluate the spin-orbit effect. The widely investigated [M(bpy)3]2+ (M = Ru(II) and Os(II)) have been selected as benchmark complexes in our calculations; this is followed by investigation of \"realistic\" dyes used in DSCs, such as the prototypical N3 dye, its Os-based analogue, and a panchromatic Os(II) dye. We find that in Ru(II) complexes, spin- orbit coupling leads to a slight correction of the spectral shape, whereas only when we include the spin-orbit oupling we are able to reproduce the low-energy absorption bands characteristic of the Os(II) complexes. This study allows us to find a quantitative correlation between the strength of spin-orbit coupling and the metal center, highlighting the secondary effect of the different ligands experienced by the metal center. (literal)
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