Sadki, H. and Bourass, M. and Bennani, M.N. and Bouachrine, M. (2018) New organic materials based on D–π–A structure for application in dye-sensitized solar cells. Research on Chemical Intermediates, 44 (10). pp. 6071-6085.

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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 of four new organic π-conjugated donor–π–acceptor structures based on diketo-pyrrolo-pyrrole for use in dye-sensitized solar cells (DSSCs). Meanwhile, the cyanocarboxylic acid function of these compounds was used as electron acceptor to attract electrons from the donor unit via the π-spacer and also to attach the dye to a TiO 2 surface. This study focuses on the effect of the π-spacer on structural, electronic, and photovoltaic properties including the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), energy gap, density of states (DOS), ultraviolet–visible (UV–Vis) absorption spectrum, free energy change of electron injection ∆G inject , light harvesting efficiency, intramolecular charge transfer, and electrochemical properties (chemical potential μ, electronegativity χ, and global hardness η). Moreover, the structure–properties correlation for all dyes is discussed. Our quantum calculations reveal that the dye based on furan as π-spacer (Dye-Fu) may represent a potential electron donor for use in DSSCs. © 2018, Springer Science+Business Media B.V., part of Springer Nature.

Item Type: Article
Uncontrolled Keywords: Absorption spectroscopy; Aromatic compounds; Charge transfer; Chemical bonds; Density functional theory; Dyes; Electrochemical properties; Electronegativity; Electrons; Free energy; Molecular orbitals; Photovoltaic effects; Solar cells; Solar power generation; Structural properties; Titanium dioxide, Absorption property; Diketopyrrolopyrroles; DSSCs; Highest occupied molecular orbital; Intra-molecular charge transfer; Light-harvesting; Lowest unoccupied molecular orbital; Photovoltaic property, Dye-sensitized solar cells
Subjects: Chemistry
Divisions: SCIENTIFIC PRODUCTION > Chemistry
Depositing User: Administrateur Eprints Administrateur Eprints
Last Modified: 31 Jan 2020 15:45

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