Band gap engineering of carbon nanotubes via regular addition patterns of covalent functional groups

Li, Elise Yu-Tzu

doi:10.1016/j.carbon.2015.12.083

Cited by 9 publications

(4 citation statements)

References 52 publications

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“…Thus, we performed theoretical calculations in an attempt to unveil the mechanism. The band structure calculations of SWCNTs have been conducted based on their rolled-up graphene sheet structures to characterize the optical and electronic properties, and the covalent functionalization effects were also studied by the methods for the chemically functionalized SWCNTs. − Here, periodic density functional theory (DFT) calculations using the Perdew–Burke–Ernzerhof (PBE) functional and numerical atomic orbital (NAO) basis sets implemented in QuantumWise software were performed. The calculated models and their band structures are compared in Figure .…”

Section: Results and Discussionmentioning

confidence: 99%

Photoisomerization of Covalently Attached Diarylethene on Locally Functionalized Single-Walled Carbon Nanotubes for Photoinduced Wavelength Switching of Near-Infrared Photoluminescence

Nakagawa

Niidome

et al. 2022

J. Phys. Chem. C

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Near-infrared photoluminescence (NIR PL) at regions over 1000 nm is used by advanced optical technologies such as quantum communication and deep tissue bioimaging. We demonstrate that covalent attachment of a diarylethene derivative to single-walled carbon nanotubes (SWCNTs) introduces sp 3 carbon defects into the crystalline sp 2 carbon networks of SWCNTs through chemical functionalization by which red-shifted and bright NIR PL band at 1142 nm appears. Moreover, its PL wavelength switching is achieved reversibly and repeatedly based on photoisomerization of the diarylethene moieties on the nanotubes. The photoswitching phenomena confirmed by spectroscopic measurements and theoretical calculations reveal that the band gaps for PL change according to the diarylethene isomerization on the nanotubes.

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Section: Results and Discussionmentioning

confidence: 99%

Photoisomerization of Covalently Attached Diarylethene on Locally Functionalized Single-Walled Carbon Nanotubes for Photoinduced Wavelength Switching of Near-Infrared Photoluminescence

Nakagawa

Niidome

et al. 2022

J. Phys. Chem. C

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“…This value is close to 0.81–0.88 eV bandgap value obtained theoretically for (9, 0) SWCNT with rather high fluorination degree 50%. [ 17 ] However, as the bandgap depends strongly on SWCNT chirality and functionalization pattern, [ 12,18 ] it is difficult to compare the experimental and theoretical bandgap values.…”

Section: Resultsmentioning

confidence: 99%

“…[ 9–11 ] The extent of change in SWCNT electronic properties upon fluorination depends on the degree of fluorination and its pattern. [ 12 ] Furthermore, fluorination is expected to decrease the band edge energies of SWCNTs, thus improving their electron accepting properties. This is important for their use as the acceptor component of the active layer in OPV devices.…”

Section: Introductionmentioning

confidence: 99%

Charge Photogeneration in Composites of Fluorinated Carbon Nanotubes and Semiconducting Polymer P3HT

Kobeleva

Nevostruev

Krivenko

et al. 2020

Physica Status Solidi (b)

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Spectroscopic and photovoltaic properties of composites of purified and subsequently fluorinated single‐walled carbon nanotubes (F‐SWCNTs) with conjugated polymer poly(3‐hexylthiophene) (P3HT) are tested. Adding cyclohexanone into o‐dichlorobenzene solution of P3HT and F‐SWCNTs significantly affects the composite morphology and promotes P3HT/F‐SWCNT nanofilament formation, as evidenced from atomic force microscopy (AFM) images of spin‐coated composite films. Also, nanofilament formation enhances quenching of P3HT photoluminescence by F‐SWCNTs. The performance of P3HT‐based organic photovoltaics (OPV) devices with separated semiconducting SWCNTs and F‐SWCNTs as the acceptor component of the active layer is comparable. Light‐induced electron paramagnetic resonance (EPR) signal intensity in P3HT/F‐SWCNT composite films and frozen solutions grows with increase in F‐SWCNT content, which is a signature of photoinduced electron transfer. Dramatic change in SWCNT electronic structure upon fluorination is also evidenced by UV–vis– near infra red optical absorption spectra, from which the bandgap of about 1.0 eV is derived for F‐SWCNTs. Overall, the experimental results confirm that fluorination efficiently converts metallic SWCNTs into semiconducting ones, and F‐SWCNTs can be used for as an electron acceptor component in OPV devices, in combination with polymer donors. Presently, the performance of P3HT/F‐SWCNT devices is limited by F‐SWCNT aggregation into bundles, which decreases P3HT/F‐SWCNT interface area.

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“…Nonetheless, we have taken into account the effect of the second and the third neighboring atoms (3-NN-TB) in addition to the nearest ones (1-NN-TB) for our tight binding calculations. Most of other researches are concentrated on band gap variations [8][9][10] and electrical conductivity [11,12] due uniaxial and torsional stresses. Also, some other investigations focused on DOS without regarding mechanical deformations.…”

Section: Introductionmentioning

confidence: 99%

The effect of uniaxial and torsional strains on the Density of States of Single Walled Carbon Nanotubes

Pakkhesal

Hosseini

2017

Scientia Iranica

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Abstract-In this paper we investigate the effect of uniaxial and torsional strains on the Density of States (DOS) of single walled Carbon nanotubes (SWCNTs). We employ the nearest neighbor and the third nearest neighbor π-TB (Tight Binding) models for our investigation. It is shown that uniaxial and torsional strains in some cases of metallic SWCNTs not only open a band gap but also effectively increase the DOS of SWCNT. It is also shown that, the mentioned types of strain have different effects on the DOS of chiral SWCNTs; in some types, they increase the DOS at the band edges while in other types they decrease it at the band edges.

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Band gap engineering of carbon nanotubes via regular addition patterns of covalent functional groups

Cited by 9 publications

References 52 publications

Photoisomerization of Covalently Attached Diarylethene on Locally Functionalized Single-Walled Carbon Nanotubes for Photoinduced Wavelength Switching of Near-Infrared Photoluminescence

Photoisomerization of Covalently Attached Diarylethene on Locally Functionalized Single-Walled Carbon Nanotubes for Photoinduced Wavelength Switching of Near-Infrared Photoluminescence

Charge Photogeneration in Composites of Fluorinated Carbon Nanotubes and Semiconducting Polymer P3HT

The effect of uniaxial and torsional strains on the Density of States of Single Walled Carbon Nanotubes

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