DFT study of opto-electronic properties of benzothiazole derivatives for use in solar cells

Youssef Ait Aicha, Si Mohamed Bouzzine, Touriya Zair, Mohammed Bouachrine, Mohamed Hamidi, Zakaria Mohyieddine Fahim, Guillermo Salgado Morán, Luis Mendoza-Huizar, Leonor Alvarado-Soto, Rodrigo Ramirez-Tagle

Resultado de la investigación: Article

1 Cita (Scopus)

Resumen

A variety of organic donor-acceptor-donor materials based on thienylbenzothiadiazole (BTDii=1-5) combined with different -conjugated systems are studied by density functional theory (DFT) and time-dependent DFT (TD-DFT) for the ground- and excited-state properties, respectively, using B3LYP and the 6-31G(d, p) basis set. The effect of different electron-donor groups on the structural, electronic and optoelectronic properties is studied. To provide for the bandgap and to guide the synthesis of novel low bandgap materials, we applied quantum chemistry techniques to calculate the difference in the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO energies. However, we have studied the effect of the reduction and oxidation properties on the electronic excitation transitions for all compounds. The emission energies have been obtained from TD-DFT calculations performed on the excited-state optimized S1 geometries. The theoretical results suggest that both the introduction of electron-donor groups and the doping process contribute significantly to the electronic and optoelectronic properties of the alternating donor-acceptor-donor conjugated systems studied.

Idioma originalEnglish
Número de artículo1650023
PublicaciónJournal of Theoretical and Computational Chemistry
Volumen15
N.º3
DOI
EstadoPublished - 1 may 2016
Publicado de forma externa

Huella dactilar

Molecular orbitals
Excited states
Electronic properties
Optoelectronic devices
Density functional theory
Solar cells
Energy gap
solar cells
density functional theory
Derivatives
Quantum chemistry
Electrons
electronics
Discrete Fourier transforms
Ground state
molecular orbitals
Doping (additives)
donor materials
excitation
Oxidation

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics

Citar esto

Aicha, Y. A., Bouzzine, S. M., Zair, T., Bouachrine, M., Hamidi, M., Fahim, Z. M., ... Ramirez-Tagle, R. (2016). DFT study of opto-electronic properties of benzothiazole derivatives for use in solar cells. Journal of Theoretical and Computational Chemistry, 15(3), [1650023]. https://doi.org/10.1142/S0219633616500231
Aicha, Youssef Ait ; Bouzzine, Si Mohamed ; Zair, Touriya ; Bouachrine, Mohammed ; Hamidi, Mohamed ; Fahim, Zakaria Mohyieddine ; Morán, Guillermo Salgado ; Mendoza-Huizar, Luis ; Alvarado-Soto, Leonor ; Ramirez-Tagle, Rodrigo. / DFT study of opto-electronic properties of benzothiazole derivatives for use in solar cells. En: Journal of Theoretical and Computational Chemistry. 2016 ; Vol. 15, N.º 3.
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abstract = "A variety of organic donor-acceptor-donor materials based on thienylbenzothiadiazole (BTDii=1-5) combined with different -conjugated systems are studied by density functional theory (DFT) and time-dependent DFT (TD-DFT) for the ground- and excited-state properties, respectively, using B3LYP and the 6-31G(d, p) basis set. The effect of different electron-donor groups on the structural, electronic and optoelectronic properties is studied. To provide for the bandgap and to guide the synthesis of novel low bandgap materials, we applied quantum chemistry techniques to calculate the difference in the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO energies. However, we have studied the effect of the reduction and oxidation properties on the electronic excitation transitions for all compounds. The emission energies have been obtained from TD-DFT calculations performed on the excited-state optimized S1 geometries. The theoretical results suggest that both the introduction of electron-donor groups and the doping process contribute significantly to the electronic and optoelectronic properties of the alternating donor-acceptor-donor conjugated systems studied.",
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Aicha, YA, Bouzzine, SM, Zair, T, Bouachrine, M, Hamidi, M, Fahim, ZM, Morán, GS, Mendoza-Huizar, L, Alvarado-Soto, L & Ramirez-Tagle, R 2016, 'DFT study of opto-electronic properties of benzothiazole derivatives for use in solar cells', Journal of Theoretical and Computational Chemistry, vol. 15, n.º 3, 1650023. https://doi.org/10.1142/S0219633616500231

DFT study of opto-electronic properties of benzothiazole derivatives for use in solar cells. / Aicha, Youssef Ait; Bouzzine, Si Mohamed; Zair, Touriya; Bouachrine, Mohammed; Hamidi, Mohamed; Fahim, Zakaria Mohyieddine; Morán, Guillermo Salgado; Mendoza-Huizar, Luis; Alvarado-Soto, Leonor; Ramirez-Tagle, Rodrigo.

En: Journal of Theoretical and Computational Chemistry, Vol. 15, N.º 3, 1650023, 01.05.2016.

Resultado de la investigación: Article

TY - JOUR

T1 - DFT study of opto-electronic properties of benzothiazole derivatives for use in solar cells

AU - Aicha, Youssef Ait

AU - Bouzzine, Si Mohamed

AU - Zair, Touriya

AU - Bouachrine, Mohammed

AU - Hamidi, Mohamed

AU - Fahim, Zakaria Mohyieddine

AU - Morán, Guillermo Salgado

AU - Mendoza-Huizar, Luis

AU - Alvarado-Soto, Leonor

AU - Ramirez-Tagle, Rodrigo

PY - 2016/5/1

Y1 - 2016/5/1

N2 - A variety of organic donor-acceptor-donor materials based on thienylbenzothiadiazole (BTDii=1-5) combined with different -conjugated systems are studied by density functional theory (DFT) and time-dependent DFT (TD-DFT) for the ground- and excited-state properties, respectively, using B3LYP and the 6-31G(d, p) basis set. The effect of different electron-donor groups on the structural, electronic and optoelectronic properties is studied. To provide for the bandgap and to guide the synthesis of novel low bandgap materials, we applied quantum chemistry techniques to calculate the difference in the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO energies. However, we have studied the effect of the reduction and oxidation properties on the electronic excitation transitions for all compounds. The emission energies have been obtained from TD-DFT calculations performed on the excited-state optimized S1 geometries. The theoretical results suggest that both the introduction of electron-donor groups and the doping process contribute significantly to the electronic and optoelectronic properties of the alternating donor-acceptor-donor conjugated systems studied.

AB - A variety of organic donor-acceptor-donor materials based on thienylbenzothiadiazole (BTDii=1-5) combined with different -conjugated systems are studied by density functional theory (DFT) and time-dependent DFT (TD-DFT) for the ground- and excited-state properties, respectively, using B3LYP and the 6-31G(d, p) basis set. The effect of different electron-donor groups on the structural, electronic and optoelectronic properties is studied. To provide for the bandgap and to guide the synthesis of novel low bandgap materials, we applied quantum chemistry techniques to calculate the difference in the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO energies. However, we have studied the effect of the reduction and oxidation properties on the electronic excitation transitions for all compounds. The emission energies have been obtained from TD-DFT calculations performed on the excited-state optimized S1 geometries. The theoretical results suggest that both the introduction of electron-donor groups and the doping process contribute significantly to the electronic and optoelectronic properties of the alternating donor-acceptor-donor conjugated systems studied.

KW - benzothiadiazole

KW - charges transfer

KW - donor-acceptor effects

KW - TD-DFT

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DO - 10.1142/S0219633616500231

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