Study of low band gap DSSCs based on bridging bithiophene and biphenyl: Theoretical investigation

Y. A. Sadiki, S. M. Bouzzine, L. Bejjit, Guillermo Salgado-Morán, M. Hamidi, M. Bouachrine, F. Serein-Spirau, J. P. Lère Porte, J. Marc Sotiropoulos, L. Gerli-Candia, D. Glossman-Mitnik

Resultado de la investigación: Article

1 Cita (Scopus)

Resumen

In this paper, theoretical study using density functional theory (DFT) method (B3LYP level with 6-31G(d,p)) of four novel low band gap acceptor-donor organic materials based on thiophene and phenyl and linked to cyanoacrylic acid as acceptor group are investigated. Different electron side groups were introduced to investigate their effects on the electronic structure; the HOMO, LUMO, gap energy, ionization potentials, electron affinities and open circuit voltage (V oc) of these compounds have been calculated and reported in this paper. The electronic absorption and emission spectra of these dyes are studied by time-dependent density functional theory calculations. A systematic theoretical study of such compound has not been reported as we know. Thus, our aim is first, to explore their electronic and spectroscopic properties on the basis of the DFT quantum chemical calculations. We think that the presented study of structural, electronic and optical properties for these compounds could help in designing more efficient functional photovoltaic organic materials.

Idioma originalEnglish
Páginas (desde-hasta)37-44
Número de páginas8
PublicaciónJournal of the Iranian Chemical Society
Volumen13
N.º1
DOI
EstadoPublished - 1 ene 2016

Huella dactilar

Density functional theory
Energy gap
Thiophenes
Electron affinity
Ionization potential
Open circuit voltage
Electronic properties
Electronic structure
Structural properties
Coloring Agents
Optical properties
Acids
Electrons
diphenyl

ASJC Scopus subject areas

  • Chemistry(all)

Citar esto

Sadiki, Y. A., Bouzzine, S. M., Bejjit, L., Salgado-Morán, G., Hamidi, M., Bouachrine, M., ... Glossman-Mitnik, D. (2016). Study of low band gap DSSCs based on bridging bithiophene and biphenyl: Theoretical investigation. Journal of the Iranian Chemical Society, 13(1), 37-44. https://doi.org/10.1007/s13738-015-0709-6
Sadiki, Y. A. ; Bouzzine, S. M. ; Bejjit, L. ; Salgado-Morán, Guillermo ; Hamidi, M. ; Bouachrine, M. ; Serein-Spirau, F. ; Lère Porte, J. P. ; Marc Sotiropoulos, J. ; Gerli-Candia, L. ; Glossman-Mitnik, D. / Study of low band gap DSSCs based on bridging bithiophene and biphenyl : Theoretical investigation. En: Journal of the Iranian Chemical Society. 2016 ; Vol. 13, N.º 1. pp. 37-44.
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abstract = "In this paper, theoretical study using density functional theory (DFT) method (B3LYP level with 6-31G(d,p)) of four novel low band gap acceptor-donor organic materials based on thiophene and phenyl and linked to cyanoacrylic acid as acceptor group are investigated. Different electron side groups were introduced to investigate their effects on the electronic structure; the HOMO, LUMO, gap energy, ionization potentials, electron affinities and open circuit voltage (V oc) of these compounds have been calculated and reported in this paper. The electronic absorption and emission spectra of these dyes are studied by time-dependent density functional theory calculations. A systematic theoretical study of such compound has not been reported as we know. Thus, our aim is first, to explore their electronic and spectroscopic properties on the basis of the DFT quantum chemical calculations. We think that the presented study of structural, electronic and optical properties for these compounds could help in designing more efficient functional photovoltaic organic materials.",
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Sadiki, YA, Bouzzine, SM, Bejjit, L, Salgado-Morán, G, Hamidi, M, Bouachrine, M, Serein-Spirau, F, Lère Porte, JP, Marc Sotiropoulos, J, Gerli-Candia, L & Glossman-Mitnik, D 2016, 'Study of low band gap DSSCs based on bridging bithiophene and biphenyl: Theoretical investigation', Journal of the Iranian Chemical Society, vol. 13, n.º 1, pp. 37-44. https://doi.org/10.1007/s13738-015-0709-6

Study of low band gap DSSCs based on bridging bithiophene and biphenyl : Theoretical investigation. / Sadiki, Y. A.; Bouzzine, S. M.; Bejjit, L.; Salgado-Morán, Guillermo; Hamidi, M.; Bouachrine, M.; Serein-Spirau, F.; Lère Porte, J. P.; Marc Sotiropoulos, J.; Gerli-Candia, L.; Glossman-Mitnik, D.

En: Journal of the Iranian Chemical Society, Vol. 13, N.º 1, 01.01.2016, p. 37-44.

Resultado de la investigación: Article

TY - JOUR

T1 - Study of low band gap DSSCs based on bridging bithiophene and biphenyl

T2 - Theoretical investigation

AU - Sadiki, Y. A.

AU - Bouzzine, S. M.

AU - Bejjit, L.

AU - Salgado-Morán, Guillermo

AU - Hamidi, M.

AU - Bouachrine, M.

AU - Serein-Spirau, F.

AU - Lère Porte, J. P.

AU - Marc Sotiropoulos, J.

AU - Gerli-Candia, L.

AU - Glossman-Mitnik, D.

PY - 2016/1/1

Y1 - 2016/1/1

N2 - In this paper, theoretical study using density functional theory (DFT) method (B3LYP level with 6-31G(d,p)) of four novel low band gap acceptor-donor organic materials based on thiophene and phenyl and linked to cyanoacrylic acid as acceptor group are investigated. Different electron side groups were introduced to investigate their effects on the electronic structure; the HOMO, LUMO, gap energy, ionization potentials, electron affinities and open circuit voltage (V oc) of these compounds have been calculated and reported in this paper. The electronic absorption and emission spectra of these dyes are studied by time-dependent density functional theory calculations. A systematic theoretical study of such compound has not been reported as we know. Thus, our aim is first, to explore their electronic and spectroscopic properties on the basis of the DFT quantum chemical calculations. We think that the presented study of structural, electronic and optical properties for these compounds could help in designing more efficient functional photovoltaic organic materials.

AB - In this paper, theoretical study using density functional theory (DFT) method (B3LYP level with 6-31G(d,p)) of four novel low band gap acceptor-donor organic materials based on thiophene and phenyl and linked to cyanoacrylic acid as acceptor group are investigated. Different electron side groups were introduced to investigate their effects on the electronic structure; the HOMO, LUMO, gap energy, ionization potentials, electron affinities and open circuit voltage (V oc) of these compounds have been calculated and reported in this paper. The electronic absorption and emission spectra of these dyes are studied by time-dependent density functional theory calculations. A systematic theoretical study of such compound has not been reported as we know. Thus, our aim is first, to explore their electronic and spectroscopic properties on the basis of the DFT quantum chemical calculations. We think that the presented study of structural, electronic and optical properties for these compounds could help in designing more efficient functional photovoltaic organic materials.

KW - DFT

KW - Dyes

KW - Electronic properties

KW - Low band gap

KW - Organic solar cells

KW - V (open circuit voltage)

KW - π-conjugated molecules

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DO - 10.1007/s13738-015-0709-6

M3 - Article

AN - SCOPUS:84952815139

VL - 13

SP - 37

EP - 44

JO - Journal of the Iranian Chemical Society

JF - Journal of the Iranian Chemical Society

SN - 1735-207X

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