Effects of oxygen absorption on the electronic and optical properties of armchair and zigzag Silicon Carbide Nanotubes (SiCNTs)

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

doi:10.1088/1402-4896/aca5cf

Cited by 14 publications

(7 citation statements)

References 27 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…As can be seen, a band gap of 4.9 eV was obtained with the GGA function. However, this does not agree well with the band gap range (5–6.3 eV) obtained for larger SWBNNT, and hence, the GGA results are inconsistent . To correct this inconsistency, we further performed the calculation with the hybrid G 0 W 0 approximation to perform a quasi-particle correction via the many-body perturbation theory approach.…”

Section: Resultssupporting

confidence: 88%

“…However, this does not agree well with the band gap range (5–6.3 eV) obtained for larger SWBNNT, and hence, the GGA results are inconsistent. 25 To correct this inconsistency, we further performed the calculation with the hybrid G 0 W 0 approximation to perform a quasi-particle correction via the many-body perturbation theory approach. A band gap of 5.2 eV was achieved with this method, which is in good agreement with the literature results obtained.…”

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

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

Itas,

Suleiman,

Ndikilar

et al. 2023

ACS Omega

Self Cite

View full text Add to dashboard Cite

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.

show abstract

Section: Resultssupporting

confidence: 88%

Section: Resultsmentioning

confidence: 99%

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

Itas,

Suleiman,

Ndikilar

et al. 2023

ACS Omega

Self Cite

View full text Add to dashboard Cite

show abstract

“…Description of the electronic and ionic properties of the investigated systems was expressed in the Perdew-Burke-Emzerhop (PBE) of the generalized gradient approximation method [18]. Ground state interactions were solved using the Kohn-Sham plane wave basis set and pseudopotential with the wave function basis set and the Fourier representation of the charge density set as kinetic cut-off of 60 and 240 Ry, respectively [19]. Doping of the pristine SWMgONT was done by using Si impurities in concentrations of 3.12% and 6.25% separately which replaced the Mg atom in one unit cell of SWMgONT.…”

Section: Methodsmentioning

confidence: 99%

The potentials of Si-doped magnesium oxide nanotubes for decontamination of pollutants

Saadu Itas,

Danmadami,

Razali

et al. 2023

Phys. Scr.

View full text Add to dashboard Cite

This work investigated the potential of the silicon-doped magnesium oxide nanotubes (Si: MgONT) to serve as a photocatalyst for the treatment of pollutants. The analysis of the photocatalytic properties of the Si: MgONT was carried out based on considering structural, electronic and optical properties at Si concentrations of 3.12% and 6.25%, respectively. We performed ground state analysis and ionic interactions using density functional theory (DFT) via quantum ESPRESSO and Yambo codes. The results of structural property analysis showed that pristine single-walled magnesium oxide nanotubes (SWMgONT) were stable to the introduction of Si impurities at a concentration of up to 6.25%. The highest binding energy value of −288.66 eV for 3.12% Si-doped SWMgONT showed that photons can be bound more strongly in this system than for 6.25% Si-doped and pure SWMgONT. 3.12% Si-doped SWMgONT exhibited indirect band gaps of 2.36 eV, which is well above the standard overpotential for pollutant degradation, while 6.25% SWMgONT had no bandgap. Analysis of the optical absorption spectra showed that 3.12% SWMgONT absorbs light very well in the visible region and reflects it in the IR region, while pristine and 6.25% MgONT showed poor light absorption in the visible region. On this basis, this work recommended 3.12% Si-doped SWMgONT semiconductor as a better material for dye degradation, CO2 reduction and hydrogen evolution.

show abstract

“…Because of the efects of the system in Figure 12(c) has higher transmission than the system in Figure 12(a). Te transmission properties of this new system of CBNNT bring it to use as sensors for mobile phone touch screens [31]; also, the transmission has increased from ultraviolet to the visible range region.…”

Section: Optical Refraction and Extinctionmentioning

confidence: 99%

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

Self Cite

View full text Add to dashboard Cite

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.

show abstract

Effects of oxygen absorption on the electronic and optical properties of armchair and zigzag Silicon Carbide Nanotubes (SiCNTs)

Cited by 14 publications

References 27 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

The potentials of Si-doped magnesium oxide nanotubes for decontamination of pollutants

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

Contact Info

Product

Resources

About

Effects of oxygen absorption on the electronic and optical properties of armchair and zigzag Silicon Carbide Nanotubes (SiCNTs)

Cited by 14 publications

References 27 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

The potentials of Si-doped magnesium oxide nanotubes for decontamination of pollutants

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

Contact Info

Product

Resources

About

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