From metallic to semiconductor conversion of single-walled carbon nanotubes by chlorination

Berd, Mourad; Moussi, Kamal; Aouabdia, Youcef; Benchallal, Lotfi; Chahi, Ghiles; Kahouadji, B.

doi:10.1016/j.cplett.2021.138988

Cited by 3 publications

(1 citation statement)

References 55 publications

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“…There are many feasible ways to tune the energy gap of carbon tubes. Some of them are chemical solutions such as element doping [16], vacancies doping [17][18][19], or atomic absorption [20,21]. As far as physical solutions are concerned, applying an external field has been reported to achieve this goal as well [22].…”

Section: Introductionmentioning

confidence: 99%

Estimation of the Band Gap of Carbon Nanotube Bundles

Ding,

Chen

2024

Materials

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The electronic structure of carbon nanotube bundles (CNTBs) can be a tough task for the routine first-principle calculation. The difficulty comes from several issues including the atomic structure, the boundary condition, and above all the very large number of atoms that makes the calculation quite cumbersome. In this work, we estimated the band gap of the CNTBs based on the results from single-walled carbon nanotubes (SWCNTs) under different deformations. The effects of squeezing, stretching, and torsion on the bands of SWCNTs were investigated through first-principle calculations, from which the band gaps of bundles were analyzed because the effects of these deformations were qualitatively independent when the distortions were small. Specifically, the gaps of (4,4) and (8,0) CNTBs under a reasonable torsional strength were predicted, wherein we were able to see metal–semiconductor and semiconductor–metal transitions, respectively. Such reversible mechanical modification of the conductivity may be helpful to the future band-gap engineering in nanoscale circuits.

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Section: Introductionmentioning

confidence: 99%

Estimation of the Band Gap of Carbon Nanotube Bundles

Ding,

Chen

2024

Materials

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Regulation research on weak co-adsorption and nonsteady-state capture for C6H6/CO2 over carbon materials

Feng,

Zhuo,

2024

Journal of Industrial and Engineering Chemistry

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First-principles study of torsional single-walled carbon nanotubes

Ding¹,

Lei-Mei²

2023

Acta Phys. Sin.

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The controllable band gap of single-walled carbon nanotubes (SWCNTs) has been a prominent area of research. This study introduces a torsional model that involves rotating each carbon atom along the axial direction of SWCNTs, accompanied by a detailed description of the model creation process. Two guidelines for constructing the model are proposed, and the self-consistency of the torsion model is established through first-principles density functional theory. Initially, the band gap map of SWCNTs under torsion is presented. As the twist strength increases, the band gap of SWCNTs undergoes several phase transitions, including semiconductor-metal and metal-semiconductor transitions. Moreover, we investigate the variations in the average bond length, average bond angle, and diameter of SWCNTs under torsion. Furthermore, this study delves into the analysis of carbon atomic energy statistics, revealing distinct energy changes for different types of single-walled carbon nanotubes under identical torsion intensities. The findings shed light on the controllable band gap of SWCNTs, offering a theoretical foundation for the development of nanoelectronic devices and microintegrated circuits utilizing single-walled carbon nanotubes. In conclusion, this research presents a novel approach for exploring the controllable band gap of single-walled carbon nanotubes through torsional manipulation. Theoretical insights into the behavior of SWCNTs under torsion provide valuable contributions to the field and pave the way for potential applications in nanoelectronics and microintegrated circuits.

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From metallic to semiconductor conversion of single-walled carbon nanotubes by chlorination

Cited by 3 publications

References 55 publications

Estimation of the Band Gap of Carbon Nanotube Bundles

Estimation of the Band Gap of Carbon Nanotube Bundles

Regulation research on weak co-adsorption and nonsteady-state capture for C6H6/CO2 over carbon materials

First-principles study of torsional single-walled carbon nanotubes

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