Optoelectronic properties of porphine-functionalized carbon nanotubes: DFT exploration
Abstrak
This paper investigates the electronic and optical properties of porphine-functionalized single-walled carbon nanotube (SWCNT) compound using density functional theory (DFT). The functionalization of pristine SWCNT with porphine, according to numerical simulations, increases the band gap energy of the SWCNT material from 0.288 eV to 0.361 eV. As a result, there is a change in the total density of states (TDOS) peaks near to the Fermi level. After the combination of SWCNT and porphine chain, the absorption coefficient of the pristine SWCNT increases in the visible region while decreasing in the ultraviolet range. The observed redshift in the absorption peak of the functionalized SWCNT is attributed to the J-aggregate character. The electronic and optical characteristics of the SWCNT structure are strongly influenced by porphine functionalization. As a result, the porphine-functionalized SWCNT system shows great potential for various applications in materials science, particularly in optoelectronics.
Topik & Kata Kunci
Penulis (6)
Abdelhafid Najim
Lhouceine Moulaoui
Mohamed Al-hattab
Anass Bakour
Omar Bajjou
Khalid Rahmani
Akses Cepat
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- 2025
- Sumber Database
- DOAJ
- DOI
- 10.1016/j.cinorg.2025.100127
- Akses
- Open Access ✓