Electronic structures of Stone–Wales defective chiral (6,2) silicon carbide nanotubes: First-principles calculations

Song, Jiuxu; Liu, Hongxia; Guo, Yingna; Zhu, Kairan

doi:10.1016/j.physe.2015.06.013

Cited by 13 publications

(4 citation statements)

References 31 publications

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“…4 that the valence band of SiCNT is composed of high part and low part, and the band gap between the two valence bands is about 3 eV. [40] According to the energy band fitting in Fig. 3, it can be judged that the photoconductivity of the 155 nm-248 nm band (C region) is derived from the electronic transition of SiCNTs in the high valence band and the low valence band.…”

Section: Optical Absorption and Photo-induced Carriersmentioning

confidence: 98%

Effects of substitution of group-V atoms for carbon or silicon atoms on optical properties of silicon carbide nanotubes*

Yang¹,

Gong²,

Ma³

et al. 2021

Chinese Phys. B

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Silicon carbide nanotubes (SiCNTs) have broad application prospects in the field of micro-nanodevices due to their excellent physical properties. Based on first-principles, the difference between optical properties of SiCNTs where C atom or Si atom is replaced by group-V element is studied. The results show that the optical absorptions of SiCNTs doped by different elements are significantly different in the band of 600 nm–1500 nm. The differences in photoconductivity, caused by different doping elements, are reflected mainly in the band above 620 nm, the difference in dielectric function and refractive index of SiCNTs are reflected mainly in the band above 500 nm. Further analysis shows that SiCNTs doped with different elements change their band structures, resulting in the differences among their optical properties. The calculation of formation energy shows that SiCNTs are more stable when group-V element replaces Si atom, except N atom. These research results will be beneficial to the applications of SiC nanomaterials in optoelectronic devices and provide a theoretical basis for selecting the SiCNTs’ dopants.

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Section: Optical Absorption and Photo-induced Carriersmentioning

confidence: 98%

Effects of substitution of group-V atoms for carbon or silicon atoms on optical properties of silicon carbide nanotubes*

Yang¹,

Gong²,

Ma³

et al. 2021

Chinese Phys. B

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show abstract

“…This is a common defect in graphene as well 24 and the formation energy of an SW defect in carbon nanotubes is lower than it is in graphene, and further decreases as a function of decreasing tube diameter. 25 SW defects have direct consequences on the electrical, 26 mechanical, [27][28][29] and chemical 30,31 properties of carbon nanotubes. The SW defect can be considered to form spontaneously as a result of excess strain, 32,33 and is suggested to be responsible for plastic deformation of carbon nanotubes.…”

Section: Introductionmentioning

confidence: 99%

Structural characterization of carbon nanotubes via the vibrational density of states

Pool

Jain

Barkema

2017

Carbon

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The electrical and chemical properties of carbon nanotubes vary significantly with different chirality and diameter, making the experimental determination of these structural properties important. Here, we show that the vibrational density of states (VDOS) contains information on the structure of carbon nanotubes, particularly at low frequencies. We show that the diameter and chirality of the nanotubes can be determined from the characteristic low frequency L and L modes in the VDOS. For zigzag nanotubes, the L peak splits into two peaks giving rise to another low energy L peak. The significant changes in the frequencies and relative intensities of these peaks open up a route to distinguish among structurally different nanotubes. A close study of different orientations of Stone-Wales defects with varying defect density reveals that different structural defects also leave distinct fingerprints in the VDOS, particularly in the L and L modes. With our results, more structural information can be obtained from experiments which can directly measure the VDOS, such as inelastic electron and inelastic neutron spectroscopy.

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“…By removing one carbon atom or one silicon atom from the ideal (6,2) SiCNT [16], models for the SiCNT with a carbon vacancy (V C ) or a silicon vacancy (V si ) are established and presented in Figure 1. To release the stress in these models and achieve structures similar to the synthesized nanotubes, geometry optimizations are realized with Broyden-Fletcher-Goldfarb-Shanno (BFGS) method.…”

Section: Methodsmentioning

confidence: 99%

Electronic Structures of Vacancy Defective Chiral (6,2) SiC Nanotubes

Liu

2017

MSF

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Vacancy defects are common defects formed in the syntheses of silicon carbide nanotubes (SiCNTs) and seriously impact the electronic structures of the nanotubes. With first-principle calculations based on density functional theory (DFT), vacancy defective (6,2) SiCNTs are studied. Vacancies form a pair of fivefold and ninefold rings. Carbon vacancy introduces an occupied defect level near the top of the valence band and an unoccupied level in the conduction band. Three defect levels are found in the band gap of the SiCNT with a silicon vacancy. These results are helpful for investigations on SiCNT devices and sensors.

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Electronic structures of Stone–Wales defective chiral (6,2) silicon carbide nanotubes: First-principles calculations

Cited by 13 publications

References 31 publications

Effects of substitution of group-V atoms for carbon or silicon atoms on optical properties of silicon carbide nanotubes*

Effects of substitution of group-V atoms for carbon or silicon atoms on optical properties of silicon carbide nanotubes*

Structural characterization of carbon nanotubes via the vibrational density of states

Electronic Structures of Vacancy Defective Chiral (6,2) SiC Nanotubes

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