Special Issue of Materials Focused on “Electrical, Thermal and Optical Properties of Nanocarbon Materials”

Janas, Dawid

doi:10.3390/ma15051649

Cited by 1 publication

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“…They are anisotropic and also exist in three different geometries as an armchair, zigzag, and chiral. To bring the CNTs to the next-generation optoelectronic fields or applications, many research approaches comprising theoretical [3], computational, and experimental [4] ideas are carried out, and they all come up with many exciting results [5,6]. A wide range of potential applications of CNTs in the field of polymer, Crystals 2022, 12, 394 2 of 11 composites, hydrogen/energy storage, biomedical sciences, field emission dipoles, etc., were also reported.…”

Section: Introductionmentioning

confidence: 99%

The Exchange-Correlation Effects on the Electronic Bands of Hybrid Armchair Single-Walled Carbon Boron Nitride Nanostructure

Itas

Suleiman²,

Ndikilar³

et al. 2022

Crystals

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This study investigates the effect of exchange-correlation on the electronic properties of hybridized hetero-structured nanomaterials, called single-walled carbon boron nitride nanotubes (SWCBNNT). A first principles (ab initio) method implemented in Quantum ESPRESSO codes, together with different parametrizations (local density approximation (LDA) formulated by Perdew Zunga (PZ) and the generalized gradient approximation (GGA) proposed by Perdew–Burke–Ernzerhof (PBE) and Perdew–Wang 91 (PW91)), were used in this study. It has been observed that the disappearance of interface states in the band gap was due to the discontinuity of the π–π bonds in some segments of SWCNT, which resulted in the asymmetric distribution in the two segments. This work has successfully created a band gap in SWCBNNT, where the PBE exchange-correlation functional provides a well-agreed band gap value of 1.8713 eV. Effects of orbitals on electronic properties have also been studied elaborately. It has been identified that the Py orbital gives the largest contribution to the electrical properties of our new hybrid SWCBNNT nanostructures. This study may open a new avenue for tailoring bandgap in the hybrid heterostructured nanomaterials towards practical applications with next-generation optoelectronic devices, especially in LED nanoscience and nanotechnology.

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Section: Introductionmentioning

confidence: 99%

The Exchange-Correlation Effects on the Electronic Bands of Hybrid Armchair Single-Walled Carbon Boron Nitride Nanostructure

Itas

Suleiman²,

Ndikilar³

et al. 2022

Crystals

View full text Add to dashboard Cite

show abstract

Special Issue of Materials Focused on “Electrical, Thermal and Optical Properties of Nanocarbon Materials”

Abstract: Due to their extraordinary properties, nanocarbon materials such as carbon nanotubes (CNTs) or graphene have been at the forefront of research for the past few decades [...]

Cited by 1 publication

References 6 publications

The Exchange-Correlation Effects on the Electronic Bands of Hybrid Armchair Single-Walled Carbon Boron Nitride Nanostructure

The Exchange-Correlation Effects on the Electronic Bands of Hybrid Armchair Single-Walled Carbon Boron Nitride Nanostructure

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