Browsing by Author "Boutahir, Oussama"

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    Density Functional Theory Calculations of Optoelectronic Properties of Individual and Encapsulated Magnesium Porphyrin in Carbon Nanotubes for Organic Nanohybrid Solar Cells
    (2024) El Fatimy, Anass; Boutahir, Oussama; Rahmani, Abdelhai; Boutahir, Mourad; Mejia-Lopez, Jose; Termentzidis, Konstantinos; Rahmani, Abdelali
    This research discusses incorporating a single magnesium porphyrin molecule into a semiconducting single-walled carbon nanotube (SWCNT) for solar cell applications. Using density functional theory (DFT), the study examines the optical and electronic properties of the isolated magnesium porphyrin molecule and two configurations of the hybrid system. Results show structural stability due to charge transfer between the molecule and the nanotube. Different exchange-correlation functionals (GGA and HSE06) yield varied bandgap results, affecting light absorption. Integration of the molecule into the SWCNT reduces the bandgap. Encapsulation of the molecule influences absorption and stability under irradiation. These encapsulated systems exhibit type II heterojunction characteristics, making them promising for organic solar cells based on SWCNTs, offering potential for highly efficient solar cells.
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    Force-constant model for the vibrational modes in black-phosphorene and phosphorene nanoribbons (PNRs)
    (2021) Boutahir, Oussama; Lakhlifi, Souhail; Abdelkader, Sidi Abdelmajid Ait; Boutahir, Mourad; Rahmani, Abdelhai; Chadli, Hassane; Mejia-Lopez, Jose; Rahmani, Abdelali
    We present in this paper, force constant model developed for Black phosphorene in order to reproduce the vibrationnal properties calculated from density functional theory. The results of this model are compared with the experimental data available from Raman spectroscopy measurements. Excellent agreement is obtained between calculation and Raman experiment. On the basis of the resulting force model, the non-resonant Raman spectra of a large number of armchair and zigzag phosphorene nanoribbons (PNRs) are calculated using the bond polarizability model in the framework of spectral moments method. We have found a good agreement with group theory concerning the number of the Raman-active modes of black phosphorene. We report the effect of the edge and width on the vibrational properties of PNRs by increasing the width, the main characteristic feature is dictated by A2g Raman active mode. It exhibits different characteristic for armchair and zigzag edges. The mode is upshifted under armchair edge and downshifted in the zigzag one. Moreover, we observe additional Raman modes as a function of the ribbon width and we propose an equation, ?min = A/L (A = 98 cm-1 nm), to estimate the PNRs width L from the knowledge of the lowest Raman frequency mode ?min.
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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.