Filippo De Angelis

Learn More
We report a combined experimental and computational study of several ruthenium(II) sensitizers originated from the [Ru(dcbpyH(2))(2)(NCS)(2)], N3, and [Ru(dcbpyH(2))(tdbpy)(NCS)(2)], N621, (dcbpyH(2) = 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(More)
We present a combined Density Functional/Time Dependent Density Functional study of the molecular structure, electronic states, and optical absorption spectrum of [Ru(4,4'-COOH-2,2'-bpy)(2)(NCS)(2)], a widely used charge-transfer sensitizer in nanocrystalline TiO(2) solar cells. Calculations have been performed both for the complex in vacuo and in ethanol(More)
Yu Bai,†,‡ Ivań Mora-Sero,́ Filippo De Angelis, Juan Bisquert, and Peng Wang*,† †State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China ‡Institute of Chemistry and Energy Material Innovation, Academy of Fundamental Interdisciplinary Sciences, Harbin Institute of(More)
A novel heteroleptic ruthenium complex carrying a heteroaromatic-4,4'-pi-conjugated 2,2'-bipyridine [Ru(II)LL'(NCS)(2)] (L = 4,4'-bis[(E)-2-(3,4-ethylenedioxythien-2-yl)vinyl]-2,2'-bipyridine, L' = 4,4'-(dicarboxylic acid)-2,2'-bipyridine) was synthesized and used in dye-sensitized solar cells, yielding photovoltaic efficiencies of 9.1% under standard(More)
We present a theoretical study of the lineup of the LUMO of Ru(II)-polypyridyl (N3 and N719) molecular dyes with the conduction band edge of a TiO(2) anatase nanoparticle. We use density functional theory (DFT) and the Car-Parrinello scheme for efficient optimization of the dye-nanoparticle systems, followed by hybrid B3LYP functional calculations of the(More)
Control of O2 versus CO binding in myoglobin (Mb) is tuned by a distal histidine residue through steric and H-bonding interactions. These interactions have been evaluated via Car-Parrinello DFT calculations, whose efficiency allows full quantum mechanical treatment of the 13 closest residues surrounding the heme. The small (8 degrees ) deviation of the(More)
First-principles computer simulations can contribute to a deeper understanding of the dye/semiconductor interface lying at the heart of Dye-sensitized Solar Cells (DSCs). Here, we present the results of simulation of dye adsorption onto TiO(2) surfaces, and of their implications for the functioning of the corresponding solar cells. We propose an integrated(More)
We report a combined experimental and computational investigation to understand the nature of the interactions between cobalt redox mediators and TiO(2) surfaces sensitized by ruthenium and organic dyes, and their impact on the performance of the corresponding dye-sensitized solar cells (DSSCs). We focus on different ruthenium dyes and fully organic dyes,(More)
We investigate the relationship between structural and optical properties of organo-lead mixed halide perovskite films as a function of the crystallization mechanism. For methylammonium lead tri-iodide, the organic cations rearrange within the inorganic cage, moving from crystals grown in a mesoporous scaffold to larger, oriented crystals grown on a flat(More)