Browsing by Author "Lopez J, M."

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    Excitation Energy Transfer via Electron Transfer between a Semi-Conducting Single Walled-Carbon Nanotube and Encapsulated Zinc Porphyrin or Photovoltaic Application
    (2024) El Fatimy, A.; Boutahir, M.; Lopez J, M.; El Khattabi, E.; Rahmani, A.
    In this paper, the encapsulating effect of single molecule of zinc porphyrin (Zn-P) inside semiconducting single walled carbon nanotubes (NT17) on the stability and optoelectronic properties of organic solar cells is investigated, assuming that this nano-hybrid system will serve as the active layer in solar cell device. Making use of density functional theory (DFT), we looked at the optoelectronic characteristics of the isolated Zn-P molecules as well as two different configurations of the hybrid system that has a single Zn-P molecule inserted into NT17 (Zn-P@NT17 and Zn-P2@NT17). The addition of a zinc atom at the core of a porphyrin molecule results in the emergence of novel electronic and chemical characteristics, leading to distinct behavior compared to a free-base porphyrin. These distinctions hold substantial implications for a range of applications, encompassing catalysis, sensing, and energy conversion processes. According to the study's outcomes, a charge transfer (CT) between the Zn-P molecules and the NT17 nanotube caused the structure to remain stable, and assuming to the electronic and optical computations the CT in Zn-P@NT17 hybrid nanosystems has been identified, along with its orientation. The results show that type II heterojunctions on filled semiconducting carbon nanotubes are likely to make them a viable choice for charge and light transport in the active layer, which can help create filled NT-based OSCs that are extremely efficient.