Examinando por Autor "Bouachrine, M."

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    Ítem
    Optoelectronic properties of triphenylamine based dyes for solar cell applications. A DFT study
    (Sociedade Brasileira de Quimica, 2018-02) 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.
    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. © 2018 Sociedade Brasileira de Quimica. All rights reserved.
  • Miniatura
    Ítem
    Tuning the electronic, photophysical and charge transfer properties of small D-A molecules based on Thienopyrazine-terthienyls by changing the donor fragment: A DFT study
    (Sociedad Chilena de Quimica, 2017) Aicha, Y.A.; Bouzzine, S.M.; Zair, T.; Bouachrine, M.; Hamidi, M.; Salgado-Morán, G.; Tagle, R.R.; Mendoza-Huizar, L.H.
    Four acceptor-donor organic conjugated molecules based on thieno[3,4-b]pyrazine-terthienyls were analyzed in order to explore the effect of the donor substituent on their molecular structures, electronic and optical properties. Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD/DFT) calculations were carried out employing the B3LYP hybrid functional in combination with the 6-31G(d,p) basis set. The results suggests that the addition of electron-donating substituents to the conjugated molecules can diminish their energy gap value, which is beneficial to the photon harvesting. The lowest-lying absorption spectra of compounds substituted with electron donor groups exhibited a red-shift and a high oscillation factor compared with the unsubstituted molecule. Additionally, the ionization potential (IP), electron affinity (EA), reorganization energy (λ) and open-circuit voltage (Voc) of the molecules were evaluated. According to these values, the molecules show good photovoltaic properties, and efficient charge transfer for hole and electron and balanced charges.