DFT studies of structural, electronic and optical properties of (5, 5) armchair magnesium oxide nanotubes (MgONTs)

Itas, Yahaya Saadu; Suleiman, Abdussalam Balarabe; Ndikilar, Chifu E.; Lawal, Abdullahi; Razali, Razif; Idowu, Ismail Ibrahim; Khandaker, Mayeen Uddin

doi:10.1016/j.physe.2023.115657

Cited by 13 publications

(10 citation statements)

References 14 publications

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“…20 Although these nanotubes were also found to be stable, their interactions with the MoS 2 dopant did not result in a well-converged value of the total energy. In the case of (10, 10), (11,11), and (12,12), well-converged results were obtained for both the band gap values and the lattice parameters. Interactions of these nanotubes led to well-converged total energy values.…”

Section: Structural Optimizations and Elastic Propertiesmentioning

confidence: 94%

“…Density functional theory (DFT) calculations were performed using the Perdew–Burke–Ernzerhof (PBE) parametrized exchange–correlation functional by using quantum ESPRESSO (QE) simulation codes . QE is a code operated under the GNU General Public License for materials modeling and electronic structure calculation based on the pseudopotential DFT plane wave approach.…”

Section: Methodsmentioning

confidence: 99%

“…Different chiralities of armchair SWBNNT were tested before choosing the representative (12, 12) SWBNNT material. Table 2 presents the results obtained for (8, 8), (9, 9), (10, 10), (11,11), and (12,12) armchair SWBNNTs.…”

Section: Structural Optimizations and Elastic Propertiesmentioning

confidence: 99%

“…The pristine unit cell of the armchair single-walled boron nitride nanotubes (SWBNNTs) was optimized from the generated carbon nanotube structure via the Tubegen database. 16 To ensure good stability of the optimized nanotubes, (8,8), (9,9), (10,10), (11,11), and (12,12) armchair configurations were studied, and the bond lengths were adjusted to the experimental value of 1.71 Å. 17 It was found that only (10,10) and (12,12) SWBNNTs were stable toward MoS 2 doping.…”

Section: Structural Optimizations and Elastic Propertiesmentioning

confidence: 99%

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DFT Studies of the Photocatalytic Properties of MoS₂-Doped Boron Nitride Nanotubes for Hydrogen Production

Itas,

Suleiman,

Ndikilar

et al. 2023

ACS Omega

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This study investigated the photocatalytic properties of MoS 2doped boron nitride nanotubes (BNNTs) for overall water splitting using popular density functional theory (DFT). Calculations of the structural, mechanical, electronic, and optical properties of the investigated systems were performed using both the generalized gradient approximation and the GW quasi-particle correction methods. In our calculations, it was observed that only (10, 10) and ( 12, 12) single-walled BNNTs (SWBNNTs) turned out to be stable toward MoS 2 doping. Electronic property calculations revealed metallic behavior of (10, 10)-MoS 2 -doped SWBNNTs, while the band gap of (12, 12) SWBNNT was narrowed to 2.5 eV after MoS 2 doping, which is within the obtained band gaps for other photocatalysts. Hence, MoS 2 influences the conduction band of pure BNNT and improves its photocatalytic properties. The water-splitting photocatalytic behavior is found in (12, 12) MoS 2 -doped SWBNNT, which showed higher water oxidation (OH − /O 2 ) and reduction (H + /H 2 ) potentials. In addition, optical spectral calculations showed that MoS 2 -doped SWBNNT had an optical absorption edge of 2.6 eV and a higher absorption in the visible region. All of the studied properties confirmed MoS 2 -doped SWBNNT as a better candidate for nextgeneration photocatalysts for hydrogen evolution through the overall water-splitting process.

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Section: Structural Optimizations and Elastic Propertiesmentioning

confidence: 94%

Section: Methodsmentioning

confidence: 99%

Section: Structural Optimizations and Elastic Propertiesmentioning

confidence: 99%

Section: Structural Optimizations and Elastic Propertiesmentioning

confidence: 99%

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DFT Studies of the Photocatalytic Properties of MoS₂-Doped Boron Nitride Nanotubes for Hydrogen Production

Itas,

Suleiman,

Ndikilar

et al. 2023

ACS Omega

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“…Furthermore, it can be inferred that the optical refractive index is a function of the real dielectric constant based on the similarities with static dielectric values. Te ability of this hybrid system of the CBNNT to refract in all directions revealed the most exciting properties of the armchair CBNNT to be applied for use in magnifying glass materials [29]. Te lowest refractions are recorded in both systems; also, the refraction becomes generally constant from 15 eV, as such the CBNNT demonstrates low refraction generally in the visible range.…”

Section: Optical Refraction and Extinctionmentioning

confidence: 96%

First-Principle Studies of the Structural, Electronic, and Optical Properties of Double-Walled Carbon Boron Nitride Nanostructures Heterosystem under Various Interwall Distances

Itas

Suleiman²,

Ndikilar³

et al. 2023

Journal of Chemistry

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Structural, electronic, and optical properties of a new combined system of carbon and boron nitride nanotubes are studied using the DFT first principles as implemented in Quantum ESPRESSO codes. The corrections to the quasi-particle energies were studied via GW hybrid functional implemented in the YAMBO code within the many-body perturbation theory. The studies were performed under different interwall distances of 3.0 nm, 2.5 nm, and 1.5 nm between CNTs and BNNTs. The results showed that the structural properties demonstrated high stability of the double-walled carbon boron nitride nanotube (DWCBNNT) systems under interwall distance (IWD) of 3.00 nm, 2.50 nm, and 1.50 nm. Results also demonstrated an inverse variation between the IWD and the diameter of the DWCBNNT system. In terms of the electronic properties, all three configurations of the DWCBNNTs reveal semiconducting behavior under KS-DFT showing a direct band gap of 3.30 eV, 1.79 eV, and 0.81 eV under IWD of 3.0 nm, 2.5 nm, and 1.5 nm, respectively. Furthermore, the band gap of the DWCBNNT increases with an increase in IWD (decrease in inner tube diameter) and decreases with a decrease in IWD (increase in inner tube diameter). In all three cases, the bands are formed by the molecular orbitals of the armchair CBNNT which are transformed to a series of continuous energy levels; the behaviors of electrons that formed the heterostructure are related to the behavior of electrons in B, C, and N atoms. From the optical properties perspective, the studies were conducted in parallel and perpendicular directions to the nanotubes’ axes. The presence of static dielectric functions in parallel direction at 3.3, 3.4, and 4.5 for nanotubes under 3.0 nm, 2.5 nm, and 1.5 nm demonstrated optical refraction. Refractions were also observed in directions perpendicular to the nanotubes. Furthermore, optical reflections occur when there is a higher absorption. The ability of these CBNNT hybrid systems to refract in all directions revealed the most exciting properties of the armchair CBNNT suitable to be used in magnifying glass materials. The findings further imply that the optical absorption coefficient is inversely related to the diameter of the nanotubes and is directly correlated to the band gap.

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New trends in the hydrogen energy storage potentials of (8, 8) SWCNT and SWBNNT using optical adsorption spectra analysis: a DFT study

Itas,

Suleiman,

Ndikilar

et al. 2023

J Comput Electron

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DFT studies of structural, electronic and optical properties of (5, 5) armchair magnesium oxide nanotubes (MgONTs)

Cited by 13 publications

References 14 publications

DFT Studies of the Photocatalytic Properties of MoS₂-Doped Boron Nitride Nanotubes for Hydrogen Production

DFT Studies of the Photocatalytic Properties of MoS₂-Doped Boron Nitride Nanotubes for Hydrogen Production

First-Principle Studies of the Structural, Electronic, and Optical Properties of Double-Walled Carbon Boron Nitride Nanostructures Heterosystem under Various Interwall Distances

New trends in the hydrogen energy storage potentials of (8, 8) SWCNT and SWBNNT using optical adsorption spectra analysis: a DFT study

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DFT studies of structural, electronic and optical properties of (5, 5) armchair magnesium oxide nanotubes (MgONTs)

Cited by 13 publications

References 14 publications

DFT Studies of the Photocatalytic Properties of MoS2-Doped Boron Nitride Nanotubes for Hydrogen Production

DFT Studies of the Photocatalytic Properties of MoS2-Doped Boron Nitride Nanotubes for Hydrogen Production

First-Principle Studies of the Structural, Electronic, and Optical Properties of Double-Walled Carbon Boron Nitride Nanostructures Heterosystem under Various Interwall Distances

New trends in the hydrogen energy storage potentials of (8, 8) SWCNT and SWBNNT using optical adsorption spectra analysis: a DFT study

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DFT Studies of the Photocatalytic Properties of MoS₂-Doped Boron Nitride Nanotubes for Hydrogen Production

DFT Studies of the Photocatalytic Properties of MoS₂-Doped Boron Nitride Nanotubes for Hydrogen Production