N-doped direction-dependent electronic and mechanical properties of single-walled carbon nanotube (SWCNT) from a first-principles density functional theory (DFT) and MD-simulation

Singh, Y. T.; Patra, P. K.; Obodo, Kingsley Onyebuchi; H.-E., M. Musa Saad; P., D.

doi:10.1016/j.jmgm.2021.108111

Cited by 8 publications

(4 citation statements)

References 49 publications

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Section: Introductionmentioning

confidence: 99%

“…21 CNTs, not only in pure form but also in contact with foreign elements, show unique functionality. 30,31 The ZnO/SWCNT network shows better CO detection ability in comparison with the ZnO cluster or with bare SWCNTs. 32 Wang et al 33 from experimental approaches reported that CNT decorated with MoS 2 shows excellent photosensing performance.…”

Section: ■ Introductionmentioning

confidence: 99%

“…Normally CNTs are synthesized by the thermal chemical vapor deposition method and also best suited as it allows control of the experimental conditions . CNTs, not only in pure form but also in contact with foreign elements, show unique functionality. , The ZnO/SWCNT network shows better CO detection ability in comparison with the ZnO cluster or with bare SWCNTs . Wang et al .…”

Section: Introductionmentioning

confidence: 99%

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Engineering of Hydrogenated (6,0) Single-Walled Carbon Nanotube under Applied Uniaxial Stress: A DFT-1/2 and Molecular Dynamics Study

et al. 2023

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Herein, we systematically studied the electronic, optical, and mechanical properties of a hydrogenated (6,0) single-walled carbon nanotube [(6,0) h-SWCNT] under applied uniaxial stress from first-principles density functional theory (DFT) and molecular dynamics (MD) simulation. We have applied the uniaxial stress range from −18 to 22 GPa on the (6,0) h-SWCNT (− sign indicates compressive and + indicates tensile stress) along the tube axes. Our system was found to be an indirect semiconductor (Γ−Δ), with a band gap value of ∼0.77 eV within the linear combination of atomic orbitals (LCAO) method using a GGA-1/2 exchangecorrelation approximation. The band gap for (6,0) h-SWCNT significantly varies with the application of stress. The indirect to direct band gap transition was observed under compressive stress (−14 GPa). The strained (6,0) h-SWCNT showed a strong optical absorption in the infrared region. Application of external stress enhanced the optically active region from infrared to Vis with maximum intensity within the Vis-IR region, making it a promising candidate for optoelectronic devices. Ab initio molecular dynamics (AIMD) simulation has been used to study the elastic properties of the (6,0) h-SWCNT which has a strong influence under applied stress.

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Section: Introductionmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Engineering of Hydrogenated (6,0) Single-Walled Carbon Nanotube under Applied Uniaxial Stress: A DFT-1/2 and Molecular Dynamics Study

et al. 2023

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“…2,3 Many low dimensional materials having promising properties have already been studied for their extensive applications. [4][5][6][7][8][9][10][11] Furthermore, implantation of defects at the atomic site in low dimensional materials is also known to improve the optoelectronic properties and intense research works have been done through both theory and experiment, [12][13][14] opening a promising area for future nanodevices.…”

Section: Introductionmentioning

confidence: 99%

Defect induced magnetism on SiC monolayer

2023

Sci Vis

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Using spin-polarized density functional theory, magnetic induction by means of vacancy defect was studied on SiC monolayer. While pristine SiC monolayer is found to be a semiconductor with a direct band gap of 2.64eV, vacancy of both Si and C defect transforms it into metallic ferromagnetic material. Calculated magnetization density shows that Si vacancy results in a magnetic moment of while C vacancy results to a magnetic moment of . Observations reveals that magnetism mostly arises from the unpaired electrons that arise as a result of the removed Si/C atom and spin asymmetry arises mainly from the p-orbitals of Si/C as a result of vacancy. Our result shows that magnetism can be introduced in SiC monolayer effectively using vacancy defect and can further be altered depending on the type of defect

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Computational quantum mechanical investigation of the functionalized AlN nanotube as the smart carriers for levodopa drug delivery: a DFT analysis

Hsu,

Yadav,

Mohealdeen

et al. 2023

Bull Mater Sci

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N-doped direction-dependent electronic and mechanical properties of single-walled carbon nanotube (SWCNT) from a first-principles density functional theory (DFT) and MD-simulation

Cited by 8 publications

References 49 publications

Engineering of Hydrogenated (6,0) Single-Walled Carbon Nanotube under Applied Uniaxial Stress: A DFT-1/2 and Molecular Dynamics Study

Engineering of Hydrogenated (6,0) Single-Walled Carbon Nanotube under Applied Uniaxial Stress: A DFT-1/2 and Molecular Dynamics Study

Defect induced magnetism on SiC monolayer

Computational quantum mechanical investigation of the functionalized AlN nanotube as the smart carriers for levodopa drug delivery: a DFT analysis

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