Browsing by Author "Fakrach, Brahim"

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    Predicting the structure configuration and Raman analysis of caffeine molecules encapsulated into single-walled carbon nanotubes: Evidence for charge transfer
    (2022) Chenouf, Jamal; Boutahir, Mourad; Mejia-Lopez, Jose; Rahmani, Abdelhai; Fakrach, Brahim; Chadli, Hassane; Rahmani, Abdelali
    A new hybrid nano-system constituted of a single-walled carbon nanotube (SWNT) filled by caffeine (Caff) molecule(s) is proposed as a potential candidate for organic solar cells. The stability of this hybrid system with either a single or two Caff molecule(s) encapsulated into SWNTs has been investigated. In particular, the optimal SWNT diameter is discussed for each configuration. Raman spectra have been calculated using an approach combining the density functional theory, molecular mechanics, bond polarizability model and the spectral moment's method. We have analyzed the influence of the nanoconfinement on the Raman-active modes of Caff molecule and those of SWNT. The analysis of the nanoconfinement effect on the Raman active modes of Caff molecules and those of SWNTs (radial breathing mode (RBM) and tangential mode (TM)) confirm the structural stability and indicate an evidence for a charge transfer between the Caff molecules and the nanotubes.
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    Short bandgap of porphyrin molecules (Py) filled in a semiconducting single-walled carbon nanotube (Py@NT17) for highly efficient organic photovoltaic cells
    (2023) El fatimy, Anass; Boutahir, Mourad; Fakrach, Brahim; Mejia-Lopez, Jose; Boutahir, Oussama; Rahmani, Abdelhai; Chadli, Hassane; Rahmania, Abdelali
    In this paper, the porphyrin (Py) molecule, which is filled in the semiconducting single-walled carbon nanotube (SWNT) known as CNT17, is investigated. We have calculated the optoelectronic characteristics of two configurations of the hybrid system with a single Py molecule filled into CNT17 (Py@CNT17 and Py2@CNT17) using density functional theory (DFT). According to the investigation's findings, a charge transfer occurred between the Py molecules and the CNT17 nanotube, confirming the stability of the structure. As determined by the electronic calculation, we discovered that the rise in the fermi energy position of CNT17 after encapsulation, suggests a CT connection between Py and CNT17.