http://www.cnr.it/ontology/cnr/individuo/prodotto/ID48483
A Computational Investigation of Organic Dyes for Dye-Sensitized Solar Cells: Benchmark, Strategies, and Open Issues (Articolo in rivista)
- Type
- Label
- A Computational Investigation of Organic Dyes for Dye-Sensitized Solar Cells: Benchmark, Strategies, and Open Issues (Articolo in rivista) (literal)
- Anno
- 2010-01-01T00:00:00+01:00 (literal)
- Alternative label
Pastore, M.; Mosconi, E.; De Angelis, F.; Gratzel, M. (2010)
A Computational Investigation of Organic Dyes for Dye-Sensitized Solar Cells: Benchmark, Strategies, and Open Issues
in Journal of physical chemistry. C
(literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Pastore, M.; Mosconi, E.; De Angelis, F.; Gratzel, M. (literal)
- Pagina inizio
- Pagina fine
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- Rivista
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- DOI: 10.1021/jp100713r (literal)
- Note
- ISI Web of Science (WOS) (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
- [Pastore, Mariachiara; Mosconi, Edoardo; De Angelis, Filippo] Univ Perugia, Dipartimento Chim, Ist CNR Sci & Tecnol Mol, I-06123 Perugia, Italy.
[Pastore, Mariachiara] Univ Salento Distretto Tecnol, Ist Super Univ Formaz Interdisciplinare, Sez Nanosci, I-73100 Lecce, Italy.
[Graetzel, Michael] Swiss Fed Inst Technol, Sch Basic Sci, Lab Photon & Interfaces, CH-1015 Lausanne, Switzerland. (literal)
- Titolo
- A Computational Investigation of Organic Dyes for Dye-Sensitized Solar Cells: Benchmark, Strategies, and Open Issues (literal)
- Abstract
- A comprehensive theoretical study on the electronic absorption spectra
of a representative group of organic dyes (L0, D4, D5, C217, and JK2)
employed in dye-sensitized solar cell devices is reported. A benchmark
evaluation on different time-dependent density functional theory
(TDDFT) approaches with respect to high-level correlated coupled
cluster (CC) and multireference perturbation theory (MRPT) benchmark
calculations is performed in the gas phase. The benchmark results
indicate that TDDFT calculations using the hybrid MPW1K and the
long-range correct CAM-B3LYP functionals represent a valuable tool of
comparable accuracy to that of the much more computationally demanding
ab initio methods. Thus, the problem of the comparison between the
calculated excitation energies and the measured absorption maximum
wavelengths has been addressed employing the MPW1K functional and
including the solvation effects by a polarizable continuum model. The
present results show that taking into account the chemical and physical
phenomena occurring in solution (i.e., protonation/deprotonation of the
carboxylic function and the explicit solute solvent interactions) is of
crucial importance for a meaningful comparison between the calculated
and the experimental absorption spectra. Our investigation paves the
way to the reliable computational design and predictive screening of
organic dye sensitizers, even before their synthesis, in analogy to
what has been achieved for transition-metal complexes. (literal)
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