El Mzioui, S. and Bouzzine, S.M. and Sidir, İ. and Bouachrine, M. and Bennani, M.N. and Bourass, M. and Hamidi, M. (2019) Theoretical investigation on π-spacer effect of the D–π–A organic dyes for dye-sensitized solar cell applications: a DFT and TD-BHandH study. Journal of Molecular Modeling, 25 (4).

Full text not available from this repository.
Official URL: https://www.scopus.com/inward/record.uri?eid=2-s2....


In this paper, we present a series of sensitizers to shed light on the influence of π-spacers on the performance of dye-sensitized solar cells. We have accurately calculated key properties in energy conversion, including sunlight absorption, electron injection, electron/hole reorganization energy, ionization potential (IP) and electronic affinity (EA). We chose a series of donor-π-acceptor dyes based on methyl-indole-carbazole as the electron donor group and cyano-acrylic acid as an acceptor with various π-conjugated systems. The results obtained show that, with incorporation of the thieno(3,4-b)pyrazine in the two π-spacer parts, D4 may be the best candidate among the dyes studied, due to its many advantages such as low gap energy, red-shift absorption spectra, large ΔGInj, low hole/electron reorganization energies, low IP and high EA, which indicate its better optoelectronic properties, which present more balanced transport rates and provide good injection ability. Figure not available: see fulltext. © 2019, Springer-Verlag GmbH Germany, part of Springer Nature.

Item Type: Article
Uncontrolled Keywords: carbazole derivative; dye; organic compound; thiophene, adiabaticity; Article; chemical parameters; chemical structure; density functional theory; electron transport; energy conversion; mathematical analysis; mechanical torsion; oxidation reduction potential; priority journal; sensitization; stereospecificity
Subjects: Chemical Engineering
Divisions: SCIENTIFIC PRODUCTION > Chemical Engineering
Depositing User: Administrateur Eprints Administrateur Eprints
Last Modified: 31 Jan 2020 15:44
URI: http://eprints.umi.ac.ma/id/eprint/1693

Actions (login required)

View Item View Item