Journal ArticleDOI
Combined Experimental and DFT-TDDFT Computational Study of Photoelectrochemical Cell Ruthenium Sensitizers
Mohammad Khaja Nazeeruddin,Filippo De Angelis,Simona Fantacci,Annabella Selloni,Guido Viscardi,Paul Liska,Seigo Ito,Bessho Takeru,Michael Grätzel +8 more
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TLDR
The computed alignments of the molecular orbitals of the different complexes with the band edges of a model TiO(2) nanoparticle provide additional insights into the electronic factors governing the efficiency of dye-sensitized solar cell devices.Abstract:
We report a combined experimental and computational study of several ruthenium(II) sensitizers originated from the [Ru(dcbpyH2)2(NCS)2], N3, and [Ru(dcbpyH2)(tdbpy)(NCS)2], N621, (dcbpyH2 = 4,4‘-dicarboxy-2,2‘-bipyridine, tdbpy = 4,4‘-tridecyl-2,2‘-bipyridine) complexes. A purification procedure was developed to obtain pure N-bonded isomers of both types of sensitizers. The photovoltaic data of the purified N3 and N621 sensitizers adsorbed on TiO2 films in their monoprotonated and diprotonated state, exhibited remarkable power conversion efficiency at 1 sun, 11.18 and 9.57%, respectively. An extensive Density Functional Theory (DFT)−Time Dependent DFT study of these sensitizers in solution was performed, investigating the effect of protonation of the terminal carboxylic groups and of the counterions on the electronic structure and optical properties of the dyes. The calculated absorption spectra are in good agreement with the experiment, thus allowing a detailed assignment of the UV−vis spectral features ...read more
Citations
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Titanium Dioxide Nanomaterials: Synthesis, Properties, Modifications, and Applications
Xiaobo Chen,Samuel S. Mao +1 more
Journal ArticleDOI
Dye-Sensitized Solar Cells
TL;DR: Dye-sensitized solar cells (DSCs) offer the possibilities to design solar cells with a large flexibility in shape, color, and transparency as mentioned in this paper, and many DSC research groups have been established around the world.
Journal ArticleDOI
Semiconductor-based Photocatalytic Hydrogen Generation
TL;DR: Approaches to Modifying the Electronic Band Structure for Visible-Light Harvesting and its Applications d0 Metal Oxide Photocatalysts 6518 4.4.1.
Journal ArticleDOI
Porphyrin-Sensitized Solar Cells with Cobalt (II/III)–Based Redox Electrolyte Exceed 12 Percent Efficiency
Aswani Yella,Hsuan-Wei Lee,Hoi Nok Tsao,Chenyi Yi,Aravind Kumar Chandiran,Md. K. Nazeeruddin,Eric Wei-Guang Diau,Chen-Yu Yeh,Shaik M. Zakeeruddin,Michael Grätzel +9 more
TL;DR: In this article, a Co(II/III)tris(bipyridyl)-based redox electrolyte was used in conjunction with a custom synthesized donor-π-bridge-acceptor zinc porphyrin dye as sensitizer (designated YD2-o-C8).
Journal Article
Porphyrin-sensitized solar cells with cobalt (II/III)-based redox electrolyte exceed 12 percent efficiency (vol 334, pg 629, 2011)
TL;DR: Mesoscopic solar cells that incorporate a Co(II/III)tris(bipyridyl)–based redox electrolyte in conjunction with a custom synthesized donor-π-bridge-acceptor zinc porphyrin dye as sensitizer are reported, enabling attainment of strikingly high photovoltages approaching 1 volt.
References
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Vincenzo Barone,Maurizio Cossi +1 more
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Conversion of light to electricity by cis-X2bis(2,2'-bipyridyl-4,4'-dicarboxylate)ruthenium(II) charge-transfer sensitizers (X = Cl-, Br-, I-, CN-, and SCN-) on nanocrystalline titanium dioxide electrodes
Mohammad Khaja Nazeeruddin,Andreas Kay,I. Rodicio,Robin Humphry-Baker,E. Mueller,Paul Liska,Nick Vlachopoulos,Michael Graetzel +7 more
TL;DR: Cis-X 2 Bis(2,2'-bipyridyl-4,4'-dicarboxylate)ruthenium(II) complexes were prepared and characterized with respct to their absorption, luminescence, and redox behavior.
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Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements
Journal ArticleDOI
Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation
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