Mechanical coupled vibrations in an individual double-walled carbon nanotube

Boutahir, Mourad; Chadli, H.; Rahmani, A.

doi:10.1051/epjap/2015150329

Cited by 22 publications

(11 citation statements)

References 13 publications

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“…[46] This approach has been successfully used to predict the nonresonant Raman spectra of SWCNTs and double-walled carbon nanotubes (DWCNTs) as a function of their lengths. [47][48][49][50] Calculations of Raman spectra of our studied systems are based on the spectral moment's method. For more details on this method, see ref.…”

Section: Model Method and Approachmentioning

confidence: 99%

Encapsulation effect of π‐conjugated quaterthiophene on the radial breathing and tangential modes of semiconducting and metallic single‐walled carbon nanotubes

et al. 2020

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We developed a hybrid approach, combining the density functional theory, molecular mechanics, bond polarizability model and the spectral moment's method to compute the nonresonant Raman spectra of a single quaterthiophene (4T) molecule encapsulated into a single-walled carbon nanotube (metallic or semiconducting). We reported the optimal tube diameter allowing the 4T encapsulation. The influence of the encapsulation on the Raman modes of the 4T molecule and those of the nanotube (radial breathing modes and tangential modes) are analyzed. An eventual charge transfer between the 4T oligomer and the nanotube is discussed.

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Section: Model Method and Approachmentioning

confidence: 99%

Encapsulation effect of π‐conjugated quaterthiophene on the radial breathing and tangential modes of semiconducting and metallic single‐walled carbon nanotubes

et al. 2020

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“…Raman spectroscopy has provided an immensely powerful tool to identify the geometrical structure and the exceptional electronic, optical, and phonon properties of SWNTs, and many physical phenomena that were discovered through analysis of the Raman spectrum of SWNTs 52‐55 . The investigation of Raman spectra changes induced by the filling of SWNTs with a series of oligothiophene is of special interest.…”

Section: Resultsmentioning

confidence: 99%

Role of carbon nanotubes as an acceptor to enhance the photovoltaic performances of organic solar cells based on π ‐conjugated thiophene as a donor materials

et al. 2021

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Summary Filled semiconducting single‐walled carbon nanotubes (SWNTs), with π‐conjugated polymer as a light harvester and charge transporter in the active layer, could play a key role in the development of more qualified organic solar cells (OSCs) in the sense of high energy conversion efficiency and long‐term stability. In this paper,we used three computational approaches to investigate a series of oligothiophene (nT) (n = 2, 4 or 6) encapsulated inside SWNTs. The first approach is based on a combination of the density functional theory (DFT), molecular mechanics, bond polarizability model and the spectral moment's method (SMM) to compute the nonresonant Raman spectra of the encapsulated systems. We reported the optimal tube diameter allowing the nT encapsulation. The influence of the encapsulation on the radial breathing mode and G‐band modes of the selected semiconducting SWNTs zigzag (11,0), labeled (NT11), is testified to the presence of the charge transfer (CT) in the nT@NT11 hybrid systems without specifying their direction. The second approach is based on the electronic and optical properties with DFT at the generalized gradient approximation. The CT and its direction in nT@NT11 hybrid systems is identified by electronic and optical calculations. The third approach is based on electronic transport properties with DFT in combination to nonequilibrium Green's function formalism. We have investigated the transmission spectra and current‐voltage characteristics of nT@NT11 hybrid. It was observed that a strong correlation between transmission spectra and DOS near the Fermi level due to delocalization of electronic states, and the I‐V characteristic exhibits interesting electronic transport properties. The results illustrate that the filled semiconducting SWNTs exhibiting type II heterojunctions are expected to be a good candidate as a light harvester and charge transporter in the active layer, which can contribute to developing highly efficient filled SWNT‐based OSCs.

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“…The physics of materials for energy harvesting, conversion and storage must cover nanoscale and thinfilm properties and processes [3][4][5][6][7][8][9][10][11][12][13][14][15][16] as well as their thermal properties [17,18]. It also covers heat and mass transfer enhancements in a system [19][20][21][22][23][24][25][26][27][28][29], renewable and energy efficient materials [30][31][32][33] including large scale as building-integrated photovoltaic (BIPV) panels. In the intermediate scale, we have the solar collectors and storage coupled systems [34,35] to complete the overview.…”

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confidence: 99%