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: Contribución a una revistaArtículo

3 Citas (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 originalInglés
Páginas (desde-hasta)129-133
Número de páginas5
PublicaciónQuimica Nova
Volumen41
N.º2
DOI
EstadoPublicada - 1 feb 2018

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  • Química (todo)

Huella Profundice en los temas de investigación de 'Optoelectronic properties of triphenylamine based dyes for solar cell applications. A DFT study'. En conjunto forman una huella única.

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    Fahim, Z. M. E., Bouzzine, S. M., Hamidi, M. M., Bouachrine, M., Hamidi, M., Salgado-Morán, G., Mendoza-Huizar, L. H., & 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