Charge transfer evidence in donor-acceptor single-walled carbon nanotubes filled with sexithiophene oligomers: Nanotube diameter dependence

Simple item page
dc.contributor.authorChenouf, Jamal
dc.contributor.authorBoutahir, Mourad
dc.contributor.authorRahmani, Abdelhai
dc.contributor.authorChadli, Hassane
dc.contributor.authorHermet, Patrick
dc.contributor.authorMejia-Lopez, Jose
dc.contributor.authorRahmani, Abdelali
dc.date.accessioned2025-01-20T22:22:46Z
dc.date.available2025-01-20T22:22:46Z
dc.date.issued2021
dc.description.abstractEncapsulation of photoactive organic molecules inside single-walled carbon nanotubes (SWNTs) appears to be of great interest in terms of high power conversion efficiency and long-term stability for a commercial application of organic solar cells (OSCs). In this paper, we report a charge transfer (CT) evidence in donor-acceptor SWNTs filled with Sexithiophene oligomers (6T) by Raman spectroscopy. To compute the optimal diameter and demonstrate the most stable structure of the hybrid systems with either a single 6T molecule encapsulated into SWNTs (6T@SWNTs), or two 6T chains encapsulated (6T-6T@SWNTs), we have performed structural geometry optimization on the hybrid encapsulated systems using a convenient Lennard-Jones (LJ) expression of the van der Waals (vdW) intermolecular potential. Combining the density functional theory (DFT), molecular mechanics, bond polarizability model, and the spectral moment method (SMM), we computed the polarized nonresonant Raman spectra of 6T molecule and SWNTs (metallic and semiconducting) before and after encapsulation. The influence of the encapsulation on the Raman-active modes of the 6T molecule and those of the nanotube (radial breathing modes and tangential modes) are analyzed. In particular, significant changes observed in the G-band wavenumber. The possibility (or not) of an eventual CT between the 6T oligomer and the nanotube in both hybrid systems (6T@SWNTs and 6T-6T@SWNTs) is discussed. We show that there is a dependence of the CT with respect to the diameter of SWNTs, the CT vanish with increasing diameter of the nanotubes. Our finding of CT behavior in the filled SWNTs with respect to SWNT diameter will provide a useful guidance for enhancing the performance of OSCs by SWNTs.
dc.fuente.origenWOS
dc.identifier.doi10.1002/jrs.6139
dc.identifier.eissn1097-4555
dc.identifier.issn0377-0486
dc.identifier.urihttps://doi.org/10.1002/jrs.6139
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/94686
dc.identifier.wosidWOS:000651377300001
dc.issue.numero8
dc.language.isoen
dc.pagina.final1394
dc.pagina.inicio1381
dc.revistaJournal of raman spectroscopy
dc.rightsacceso restringido
dc.subjectcharge transfer
dc.subjectorganic solar cells
dc.subjectRaman
dc.subjectsexithiophene
dc.subjectSWNTs
dc.titleCharge transfer evidence in donor-acceptor single-walled carbon nanotubes filled with sexithiophene oligomers: Nanotube diameter dependence
dc.typeartículo
dc.volumen52
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
Files
Collections
Artículos de revistas