Energy-level alignment in organic dye-sensitized TiO<sub>2</sub> from GW calculations (Articolo in rivista)

Type
Label
  • Energy-level alignment in organic dye-sensitized TiO<sub>2</sub> from GW calculations (Articolo in rivista) (literal)
Anno
  • 2013-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1063/1.4809994 (literal)
Alternative label
  • Umari, P. (1,2); Giacomazzi, L.(3); De Angelis, F. (4); Pastore, M. 84); Baroni, Stefano (3,5) (2013)
    Energy-level alignment in organic dye-sensitized TiO<sub>2</sub> from GW calculations
    in The Journal of chemical physics
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Umari, P. (1,2); Giacomazzi, L.(3); De Angelis, F. (4); Pastore, M. 84); Baroni, Stefano (3,5) (literal)
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  • http://scitation.aip.org/content/aip/journal/jcp/139/1/10.1063/1.4809994 (literal)
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  • 139 (literal)
Rivista
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  • 1 (literal)
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  • 1 Dipartimento di Fisica e Astronomia, Università di Padova, via Marzolo 8, I-35131 Padova, Italy 2 CNR-IOM DEMOCRITOS, Theory@Elettra Group, c/o Sincrotrone Trieste, Area Science Park, Basovizza, I-34012 Trieste, Italy 3 SISSA - Scuola Internazionale Superiore di Studi Avanzati, via Bonomea 265, I-34136 Trieste, Italy 4 Istituto CNR di Scienze e Tecnologie Molecolare, via Elce di Sotto 8, I-06123 Perugia, Italy 5 THEOS-STI - Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland (literal)
Titolo
  • Energy-level alignment in organic dye-sensitized TiO<sub>2</sub> from GW calculations (literal)
Abstract
  • The electronic energy levels of some representative isolated and oxide-supported organic dyes, relevant for photovoltaic applications, are investigated using many-body perturbation theory within the GW approximation. We consider a set of all-organic dyes (denominated L0, L2, L3, and L4) featuring the same donor and anchor groups and differing for the linker moieties. We first calculate the energy levels of the isolated molecules, thus allowing us to address the effects of the different linker groups, and resulting in good agreement with photo-electron spectroscopic and electrochemical data. We then consider the L0 dye adsorbed on the (101) surface of anatase-TiO2. We find a density of occupied states in agreement with experimental photo-electron data. The HOMO-LUMO energy gap of the L0 dye is found to be reduced by ~1 eV upon adsorption. Our results validate the reliability of GW calculations for photovoltaic applications and point to their potential as a powerful tool for the screening and rational design of new components of electrochemical solar cells. (literal)
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