2024
DOI: 10.1002/ente.202301135
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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

Anass El fatimy,
Oussama Boutahir,
Abdelhai Rahmani
et al.

Abstract: 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 var… Show more

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