Article Dans Une Revue Discover Materials Année : 2024

The use of 1D carbon nanotube interacting with caffeine molecules for applications in solar cells: structure optimisation, Raman analysis and optoelectronic properties

Efstratios Nikidis
Paul Desmarchelier
Yoshiaki Nakamura
Anne Tanguy
Joseph Kioseoglou

Résumé

In this work, we present a possibility of incorporating Nickel porphyrin and Iron porphyrin molecules into a semiconducting single-walled carbon nanotube to create an active layer for solar cell devices. The optoelectronic properties of the isolated Nickel/Iron porphyrin molecules and two different configurations of the hybrid system were investigated using density functional theory. The study reveals that the stability of the structure is attributed to the transfer of electrical charge between the Nickel/Iron porphyrin molecules and the nanotube. Nickel and Iron atoms were specifically chosen for their significant impact on the electronic properties of the hybrid systems, resulting in enhanced light absorption, improved charge separation, and higher power conversion efficiency in solar cell devices. We observed a shift in the fermi level of the nanotube after encapsulation, indicating a connection between the charge transfer of the metalloporphyrin molecules and the nanotube. These findings suggest that encapsulated systems with type II heterojunctions hold promise as efficient charge carriers and light absorbers in the active layer of organic solar cells based on filled single-walled carbon nanotubes. This research has the potential to contribute to the development of highly efficient organic solar cells using filled single-walled carbon nanotubes.

Dates et versions

hal-05377254 , version 1 (21-11-2025)

Identifiants

Citer

Efstratios Nikidis, Paul Desmarchelier, Yoshiaki Nakamura, Anne Tanguy, Konstantinos Termentzidis, et al.. The use of 1D carbon nanotube interacting with caffeine molecules for applications in solar cells: structure optimisation, Raman analysis and optoelectronic properties. Discover Materials, 2024, 4 (1), pp.51. ⟨10.1007/s43939-024-00116-3⟩. ⟨hal-05377254⟩
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