Electronic and optical properties of SWCNTs and spin-orbit coupling effect on their electronic structures: First-principle computing

Najim, Abdelhafid; Bajjou, Omar; Bakour, Anass; Rahmani, Khalid

doi:10.1016/j.elspec.2023.147321

Cited by 5 publications

(1 citation statement)

References 19 publications

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“…We can see that the band gap of armchair SWCNTs had no significant change. There are some works [37,38] reporting that the armchair SWCNT has a finite band gap during the flattening process, whereas from the system symmetry, we can deduce that the small gap was not physical but numerical, as illustrated in Figure 5. This was the band structure of (4,4) SWCNTs at a flattening strength of 0.1.…”

Section: Flattened Casementioning

confidence: 96%

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: Flattened Casementioning

confidence: 96%

Estimation of the Band Gap of Carbon Nanotube Bundles

Ding,

Chen

2024

Materials

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First‐Principles Study on the Spin Polarization of Single‐Walled Arsenic Nitride Nanotubes Decorated with C, O, Ge, and Se

Zhu,

Rahman

2024

Physica Status Solidi (b)

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This article utilizes first‐principles calculations within the density functional theory framework, employing spin generalized gradient approximation, to investigate the spin polarization of arsenic nitride nanotubes (AsNNTs). It is found that AsNNT does not exhibit spin polarization and has a bandgap of 1.05 eV, indicating that it is a semiconductor. Decoration with C, O, Ge, and Se on AsNNT induces spin polarization, resulting in magnetic moments of 1.001, 0.916, 0.770, and 0.967 μB, respectively. Meanwhile, all decorated configurations exhibit narrow bandgap semiconductor properties. Furthermore, the nonequilibrium Green's function method is used to study the spin‐polarized current of AsNNT decorated with C, O, Ge, and Se. It is found that AsNNTs decorated with C, Ge, and Se have relatively small spin current values. Notably, the Se‐decorated AsNNT exhibits the highest degree of spin polarization, with the spin current being nearly fully polarized.

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Theoretical investigations on the electronic and optical properties of Na-doped CH₃NH₃PbI₃ perovskite

Moulaoui,

Najim,

Laassouli

et al. 2023

E3S Web of Conf.

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The development of important materials for photovoltaic applications is rapidly advancing, particularly in the field of perovskite materials. This study investigates the optical and electronic characteristics of CH 3 NH 3 Pb I3 and analyzes the influence of doping in perovskite CH 3 NH 3 Pb I3 with different concentrations of sodium ions Na+. In this study, we employed Density Functional Theory to assess the optical and electronic properties of both pure and Na+ ion-doped CH 3 NH 3 Pb I3, with Na+ concentrations of 12.5 %, 25 %, and 37.5 %. The bandgap energy of pure CH 3 NH 3 Pb I3 rises from 1.205 eV to 1.573 eV as the concentration of Na+ ions increases from 0 % to 37.5 %, respectively. Doping with Na+ ions leads to an increase in the absorption coefficient of pristine CH 3 NH 3 Pb I3 perovskite in both UV and visible ranges. Doping likewise affects the density of states, dielectric function, and the refractive index of CH 3 NH 3 Pb I3 material. These findings offer vital insights into modulating the electronic and optical characteristics of CH 3 NH 3 Pb I3 through Na+ ion doping.

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Electronic and optical properties of SWCNTs and spin-orbit coupling effect on their electronic structures: First-principle computing

Cited by 5 publications

References 19 publications

Estimation of the Band Gap of Carbon Nanotube Bundles

Estimation of the Band Gap of Carbon Nanotube Bundles

First‐Principles Study on the Spin Polarization of Single‐Walled Arsenic Nitride Nanotubes Decorated with C, O, Ge, and Se

Theoretical investigations on the electronic and optical properties of Na-doped CH₃NH₃PbI₃ perovskite

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Electronic and optical properties of SWCNTs and spin-orbit coupling effect on their electronic structures: First-principle computing

Cited by 5 publications

References 19 publications

Estimation of the Band Gap of Carbon Nanotube Bundles

Estimation of the Band Gap of Carbon Nanotube Bundles

First‐Principles Study on the Spin Polarization of Single‐Walled Arsenic Nitride Nanotubes Decorated with C, O, Ge, and Se

Theoretical investigations on the electronic and optical properties of Na-doped CH3NH3PbI3 perovskite

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Theoretical investigations on the electronic and optical properties of Na-doped CH₃NH₃PbI₃ perovskite