Matches in SemOpenAlex for { <https://semopenalex.org/work/W3161776492> ?p ?o ?g. }
- W3161776492 endingPage "1394" @default.
- W3161776492 startingPage "1381" @default.
- W3161776492 abstract "Encapsulation 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." @default.
- W3161776492 created "2021-05-24" @default.
- W3161776492 creator A5020772221 @default.
- W3161776492 creator A5036687861 @default.
- W3161776492 creator A5042609355 @default.
- W3161776492 creator A5048997056 @default.
- W3161776492 creator A5068922951 @default.
- W3161776492 creator A5077247177 @default.
- W3161776492 date "2021-05-18" @default.
- W3161776492 modified "2023-10-05" @default.
- W3161776492 title "Charge transfer evidence in donor–acceptor single‐walled carbon nanotubes filled with sexithiophene oligomers: Nanotube diameter dependence" @default.
- W3161776492 cites W1967434492 @default.
- W3161776492 cites W1974210633 @default.
- W3161776492 cites W1976544055 @default.
- W3161776492 cites W1986571504 @default.
- W3161776492 cites W1988567331 @default.
- W3161776492 cites W1988943994 @default.
- W3161776492 cites W1990236926 @default.
- W3161776492 cites W1993864781 @default.
- W3161776492 cites W1996020875 @default.
- W3161776492 cites W1999492381 @default.
- W3161776492 cites W2003682734 @default.
- W3161776492 cites W2008711908 @default.
- W3161776492 cites W2010085246 @default.
- W3161776492 cites W2010817547 @default.
- W3161776492 cites W2013921946 @default.
- W3161776492 cites W2016980595 @default.
- W3161776492 cites W2020862401 @default.
- W3161776492 cites W2020959130 @default.
- W3161776492 cites W2021556539 @default.
- W3161776492 cites W2021631804 @default.
- W3161776492 cites W2024460821 @default.
- W3161776492 cites W2024654670 @default.
- W3161776492 cites W2025978015 @default.
- W3161776492 cites W2026815481 @default.
- W3161776492 cites W2029637177 @default.
- W3161776492 cites W2030071613 @default.
- W3161776492 cites W2032553168 @default.
- W3161776492 cites W2034771628 @default.
- W3161776492 cites W2036162284 @default.
- W3161776492 cites W2039753779 @default.
- W3161776492 cites W2043534425 @default.
- W3161776492 cites W2048688681 @default.
- W3161776492 cites W2049047006 @default.
- W3161776492 cites W2051165013 @default.
- W3161776492 cites W2056166589 @default.
- W3161776492 cites W2057678062 @default.
- W3161776492 cites W2057975546 @default.
- W3161776492 cites W2061278970 @default.
- W3161776492 cites W2068979967 @default.
- W3161776492 cites W2072479083 @default.
- W3161776492 cites W2073010068 @default.
- W3161776492 cites W2078589233 @default.
- W3161776492 cites W2079978504 @default.
- W3161776492 cites W2085616460 @default.
- W3161776492 cites W2085898558 @default.
- W3161776492 cites W2088169248 @default.
- W3161776492 cites W2115659029 @default.
- W3161776492 cites W2127841706 @default.
- W3161776492 cites W2141704677 @default.
- W3161776492 cites W2142144077 @default.
- W3161776492 cites W2151672380 @default.
- W3161776492 cites W2152996666 @default.
- W3161776492 cites W2155232170 @default.
- W3161776492 cites W2161459863 @default.
- W3161776492 cites W2166451914 @default.
- W3161776492 cites W2171742305 @default.
- W3161776492 cites W2235852903 @default.
- W3161776492 cites W2262416639 @default.
- W3161776492 cites W2283558477 @default.
- W3161776492 cites W2310606367 @default.
- W3161776492 cites W2318309658 @default.
- W3161776492 cites W2329547575 @default.
- W3161776492 cites W2329672594 @default.
- W3161776492 cites W2332318649 @default.
- W3161776492 cites W2340005653 @default.
- W3161776492 cites W2340059905 @default.
- W3161776492 cites W2346755980 @default.
- W3161776492 cites W2536639227 @default.
- W3161776492 cites W2558695403 @default.
- W3161776492 cites W2597059281 @default.
- W3161776492 cites W2808255151 @default.
- W3161776492 cites W2886858748 @default.
- W3161776492 cites W2890815815 @default.
- W3161776492 cites W2925297077 @default.
- W3161776492 cites W2951826594 @default.
- W3161776492 cites W2972802478 @default.
- W3161776492 cites W2996878283 @default.
- W3161776492 cites W3015712892 @default.
- W3161776492 cites W3020213490 @default.
- W3161776492 cites W3038101235 @default.
- W3161776492 cites W3045760170 @default.
- W3161776492 cites W3080268264 @default.
- W3161776492 cites W387148924 @default.
- W3161776492 cites W4247610690 @default.
- W3161776492 cites W4247934521 @default.
- W3161776492 doi "https://doi.org/10.1002/jrs.6139" @default.
- W3161776492 hasPublicationYear "2021" @default.