Computational design of new organic (D–π–A) dyes based on benzothiadiazole for photovoltaic applications,especially dye-sensitized solar cells

Research on Chemical Intermediates - A theoretical study on four organic dyes based on bis(4-hexyloxy)triphenylamine as donor and electron acceptor cyanoacrylic acid with a...     

Synthesis of Aminocholesterol Derivatives with Antibiotic Properties

We report here a new family of antibiotic with fungicidal and antibacterial activity. The syntheses of five 7-amino and 7-aminoalkylcholesterol derivatives are described.     

A Random Multivalued Uniform Boundedness Principle

We present a generalization of the Uniform Boundedness Principle valid for random multivalued linear operators, i.e., multivalued linear operators taking values in the space L₀(,Y) of random variables defined on a probability space with values in the Banach space Y. Namely, for a family of such operators that are continuous with positive probability, if the family is pointwise bounded with probability at least >0, then the operators are uniformly bounded with a probability that in each case can be estimated in terms of and the index of continuity of the operator. To achieve this result, we develop the fundamental theory of multivalued linear operators on general topological vector spaces. In particular, we exhibit versions of the Closed Graph Theorem, the Open Mapping Theorem, and the Uniform Boundedness Principle for multivalued operators between F-spaces.Mathematics Subject Classifications (2000) 46A16, 46A30, 47A06, 47B80, 60H25.     

Nouvelle approche du théorème de ABB

This Note presents a density result of the ABB theorem type for a strong topology of a Banach space equipped with the preorder associated to a convex well-based cone. The hypothesis of compactness is relaxed. Here the technique used is based on properties of the Bishop–Phelps cone, and does not require any property of the Hening dilating cone. To cite this article: A. Bourass, L. Lafhim, C. R. Acad. Sci. Paris, Ser. I 347 (2009).     

New organic materials based on D–π–A structure for application in dye-sensitized solar cells

Research on Chemical Intermediates - We used density functional theory at B3LYP level with 6-31G(d,p) basis set for all atoms to study the electrochemical, photovoltaic, and absorption properties...     

DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells

Background

Novel six organic donor-π-acceptor molecules (D-π-A) used for Bulk Heterojunction organic solar cells (BHJ), based on thienopyrazine were studied by density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches, to shed light on how the π-conjugation order influence the performance of the solar cells. The electron acceptor group was 2-cyanoacrylic for all compounds, whereas the electron donor unit was varied and the influence was investigated.

Methods

The TD-DFT method, combined with a hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP) in conjunction with a polarizable continuum model of salvation (PCM) together with a 6-31G(d,p) basis set, was used to predict the excitation energies, the absorption and the emission spectra of all molecules.

Results

The trend of the calculated HOMO–LUMO gaps nicely compares with the spectral data. In addition, the estimated values of the open-circuit photovoltage (V_oc) for these compounds were presented in two cases/PC₆₀BM and/PC₇₁BM.

Conclusion

The study of structural, electronics and optical properties for these compounds could help to design more efficient functional photovoltaic organic materials.