Optoelectronic properties of triphenylamine based dyes for solar cell applications. A DFT study

Zakaria Mohyi Eddine Fahim, Si Mohamed Bouzzine, Mouay Mustapha Hamidi, Mohammed Bouachrine, Mohamed Hamidi, Guillermo Salgado-Morán, Luis H. Mendoza-Huizar, Giaan A. Alvarez-Romero

Resultado de la investigación: Article

1 Cita (Scopus)

Resumen

Dye-sensitized solar cells (DSSCs) based on triphenylamine (TPA) as a donor group linked with the acceptor cyanoacrylic acid electron acceptor by 2,2'-bithiophene as π-bridged (D-π-A) has been investigated by Density Functional Theory (DFT) at the B3LYP/6-311G(d,p) level of theory, to establish the conformational orientation of cyanoacrylic acid group as well as evaluate the effect of planarizing the 2,2'-bithiophene unit in position 3 and 3' by electron withdrawing or donor groups on the electronic structure properties of ground and doping(n,p) states. Also, the Time Dependent Density Functional Theory (TD-DFT) at the CPCM-TD-CAM-B3LYP//CAM-B3LYP/6-311G(d,p) level of theory were selected to modulate the electronic absorption spectra and charge-transfer capabilities of the molecules analyzed in the present work. The results indicate that adding an auxiliary donor or withdrawing group to the 2,2'-bithiophene in the (D-π-A) arrangement allow to modify the LUMO's energy of the dyes, while the HOMO's energy is slightly affected.

Idioma originalEnglish
Páginas (desde-hasta)129-133
Número de páginas5
PublicaciónQuimica Nova
Volumen41
N.º2
DOI
EstadoPublished - 1 feb 2018

Huella dactilar

Computer aided manufacturing
Optoelectronic devices
Density functional theory
Solar cells
Coloring Agents
Acids
Electrons
Electronic structure
Charge transfer
Absorption spectra
Doping (additives)
Molecules
Dye-sensitized solar cells

ASJC Scopus subject areas

  • Chemistry(all)

Citar esto

Fahim, Z. M. E., Bouzzine, S. M., Hamidi, M. M., Bouachrine, M., Hamidi, M., Salgado-Morán, G., ... Alvarez-Romero, G. A. (2018). Optoelectronic properties of triphenylamine based dyes for solar cell applications. A DFT study. Quimica Nova, 41(2), 129-133. https://doi.org/10.21577/0100-4042.20170167
Fahim, Zakaria Mohyi Eddine ; Bouzzine, Si Mohamed ; Hamidi, Mouay Mustapha ; Bouachrine, Mohammed ; Hamidi, Mohamed ; Salgado-Morán, Guillermo ; Mendoza-Huizar, Luis H. ; Alvarez-Romero, Giaan A. / Optoelectronic properties of triphenylamine based dyes for solar cell applications. A DFT study. En: Quimica Nova. 2018 ; Vol. 41, N.º 2. pp. 129-133.
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abstract = "Dye-sensitized solar cells (DSSCs) based on triphenylamine (TPA) as a donor group linked with the acceptor cyanoacrylic acid electron acceptor by 2,2'-bithiophene as π-bridged (D-π-A) has been investigated by Density Functional Theory (DFT) at the B3LYP/6-311G(d,p) level of theory, to establish the conformational orientation of cyanoacrylic acid group as well as evaluate the effect of planarizing the 2,2'-bithiophene unit in position 3 and 3' by electron withdrawing or donor groups on the electronic structure properties of ground and doping(n,p) states. Also, the Time Dependent Density Functional Theory (TD-DFT) at the CPCM-TD-CAM-B3LYP//CAM-B3LYP/6-311G(d,p) level of theory were selected to modulate the electronic absorption spectra and charge-transfer capabilities of the molecules analyzed in the present work. The results indicate that adding an auxiliary donor or withdrawing group to the 2,2'-bithiophene in the (D-π-A) arrangement allow to modify the LUMO's energy of the dyes, while the HOMO's energy is slightly affected.",
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Fahim, ZME, Bouzzine, SM, Hamidi, MM, Bouachrine, M, Hamidi, M, Salgado-Morán, G, Mendoza-Huizar, LH & Alvarez-Romero, GA 2018, 'Optoelectronic properties of triphenylamine based dyes for solar cell applications. A DFT study', Quimica Nova, vol. 41, n.º 2, pp. 129-133. https://doi.org/10.21577/0100-4042.20170167

Optoelectronic properties of triphenylamine based dyes for solar cell applications. A DFT study. / Fahim, Zakaria Mohyi Eddine; Bouzzine, Si Mohamed; Hamidi, Mouay Mustapha; Bouachrine, Mohammed; Hamidi, Mohamed; Salgado-Morán, Guillermo; Mendoza-Huizar, Luis H.; Alvarez-Romero, Giaan A.

En: Quimica Nova, Vol. 41, N.º 2, 01.02.2018, p. 129-133.

Resultado de la investigación: Article

TY - JOUR

T1 - Optoelectronic properties of triphenylamine based dyes for solar cell applications. A DFT study

AU - Fahim, Zakaria Mohyi Eddine

AU - Bouzzine, Si Mohamed

AU - Hamidi, Mouay Mustapha

AU - Bouachrine, Mohammed

AU - Hamidi, Mohamed

AU - Salgado-Morán, Guillermo

AU - Mendoza-Huizar, Luis H.

AU - Alvarez-Romero, Giaan A.

PY - 2018/2/1

Y1 - 2018/2/1

N2 - Dye-sensitized solar cells (DSSCs) based on triphenylamine (TPA) as a donor group linked with the acceptor cyanoacrylic acid electron acceptor by 2,2'-bithiophene as π-bridged (D-π-A) has been investigated by Density Functional Theory (DFT) at the B3LYP/6-311G(d,p) level of theory, to establish the conformational orientation of cyanoacrylic acid group as well as evaluate the effect of planarizing the 2,2'-bithiophene unit in position 3 and 3' by electron withdrawing or donor groups on the electronic structure properties of ground and doping(n,p) states. Also, the Time Dependent Density Functional Theory (TD-DFT) at the CPCM-TD-CAM-B3LYP//CAM-B3LYP/6-311G(d,p) level of theory were selected to modulate the electronic absorption spectra and charge-transfer capabilities of the molecules analyzed in the present work. The results indicate that adding an auxiliary donor or withdrawing group to the 2,2'-bithiophene in the (D-π-A) arrangement allow to modify the LUMO's energy of the dyes, while the HOMO's energy is slightly affected.

AB - Dye-sensitized solar cells (DSSCs) based on triphenylamine (TPA) as a donor group linked with the acceptor cyanoacrylic acid electron acceptor by 2,2'-bithiophene as π-bridged (D-π-A) has been investigated by Density Functional Theory (DFT) at the B3LYP/6-311G(d,p) level of theory, to establish the conformational orientation of cyanoacrylic acid group as well as evaluate the effect of planarizing the 2,2'-bithiophene unit in position 3 and 3' by electron withdrawing or donor groups on the electronic structure properties of ground and doping(n,p) states. Also, the Time Dependent Density Functional Theory (TD-DFT) at the CPCM-TD-CAM-B3LYP//CAM-B3LYP/6-311G(d,p) level of theory were selected to modulate the electronic absorption spectra and charge-transfer capabilities of the molecules analyzed in the present work. The results indicate that adding an auxiliary donor or withdrawing group to the 2,2'-bithiophene in the (D-π-A) arrangement allow to modify the LUMO's energy of the dyes, while the HOMO's energy is slightly affected.

KW - Dyes

KW - Solar cell

KW - TD-DFT

KW - Triphenylamine

KW - UV-Vis

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U2 - 10.21577/0100-4042.20170167

DO - 10.21577/0100-4042.20170167

M3 - Article

AN - SCOPUS:85045883633

VL - 41

SP - 129

EP - 133

JO - Quimica Nova

JF - Quimica Nova

SN - 0100-4042

IS - 2

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Fahim ZME, Bouzzine SM, Hamidi MM, Bouachrine M, Hamidi M, Salgado-Morán G y otros. Optoelectronic properties of triphenylamine based dyes for solar cell applications. A DFT study. Quimica Nova. 2018 feb 1;41(2):129-133. https://doi.org/10.21577/0100-4042.20170167