<i>Ab initio</i>study of native defects in SiC nanotubes

Baierle, R. J.; Piquini, Paulo; Neves, Lucio Pereira; Miwa, R. H.

doi:10.1103/physrevb.74.155425

Cited by 66 publications

(38 citation statements)

References 55 publications

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“…But the defective states of SiC NTs are clearly found at the top of the valence band and at the bottom of the conduction band. With the increase of tube wall thickness, the defective states show slight energy dispersion along the Γ→Z direction and are almost flat, consistent with the recent results in theory [16,22].…”

Section: Structural Propertiessupporting

confidence: 88%

“…Alam et al [6] studied the electronic and geometric structures of three different armchair SiC NTs based on the density functional theory (DFT), and showed that all three SiC NTs are semiconductors with different band gaps. Many other theoretical studies also focused on SiC NTs, and reported on such topics as the electronic properties of hydrogen interactions with native defects [16], nitrogen and boron substitutional impurities [5], optical properties [13,15], the magnetic properties of Fe-doped SiC NTs [7], or hydrogenation [17] in SiC NTs.…”

Section: Introductionmentioning

confidence: 99%

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A first-principles study of the size-dependent electronic properties of SiC nanotubes

Zhang

et al. 2010

Sci. China Phys. Mech. Astron.

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We investigate the structural and electronic properties of SiC nanotubes (NTs) with hexagonal cross sections by a first-principles calculation using plane-wave ultra-soft pseudo-potential technology based on the density-functional theory. Our results reveal that surface-layer C and Si atoms relax significantly upon decreasing the tube-wall thickness because of surface-size and quantum-size effects. We also find that all relaxed SiC NTs stay stably on the nanoscale because of an admixture of sp 2 and sp 3 hybridization between C and Si atoms and a strong covalent, and that the band gap tends to decrease with increasing tube-wall thickness. Our calculations further indicate that both C and Si atoms on the inner and outer surface of SiC NTs contribute to defect states at the top of the valence band and at the bottom of the conduction band. These results provide reference information for a thorough understanding of the properties of SiC nanostructures and also enable more precise monitoring and control of the growth of SiC nanostructures. density function theory, SiC, nanotube, electronic properties, quantum-size effects PACS: 31.15.Ar, 62.25.+g, 65.80.+n, 67.20.+k

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Section: Structural Propertiessupporting

confidence: 88%

Section: Introductionmentioning

confidence: 99%

A first-principles study of the size-dependent electronic properties of SiC nanotubes

Zhang

et al. 2010

Sci. China Phys. Mech. Astron.

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“…This situation is clearly seen in single-walled silicon nanotube. Nevertheless, single-walled SiNT has been proven to be of intriguing structural and electronic properties based on various theoretical calculations [13][14][15][16][17][18][19][20][21][22][23]. Of them, Bai et al [24] proposed a fantastic model of single-walled SiNT with infinite stacked polygons, which is locally stable in vacuum.…”

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confidence: 99%

Hexagonal silicon nanotube confined inside a carbon nanotube: A first-principles study

2008

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“…For [111]-oriented 3C-structured segments, the following side morphologies have been reported: an ultra-thin amorphous shell [14,18], (112) or (110) facets [6,19] and Wulff twinning blocks with (111) facets [20]. Si and C vacancies were also recognized as intrinsic point defects in SiC nanostructures [21,22]. The influence of a specific microstructure on mechanical properties can hardly be evaluated by experiments since an individual SiC NW may contain one or more such microstructures.…”

Section: Introductionmentioning

confidence: 99%

Influence of microstructures on mechanical behaviours of SiC nanowires: a molecular dynamics study

Wang

et al. 2011

Nanotechnology

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The tensile behaviours of [111]-oriented SiC nanowires with various microstructures are investigated by using molecular dynamics simulations. The results revealed the influence of microstructures on the brittleness and plasticity of SiC nanowires. Plastic deformation is mainly induced by the anti-parallel sliding of 3C grains along an intergranular amorphous film parallel to the (111) plane and inclined at an angle of 19.47 • with respect to the nanowire axis. Our study suggests that the wide dispersion of mechanical properties of SiC nanowires observed in experiments might be attributed to their diverse microstructures.

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Ab initiostudy of native defects in SiC nanotubes

Cited by 66 publications

References 55 publications

A first-principles study of the size-dependent electronic properties of SiC nanotubes

A first-principles study of the size-dependent electronic properties of SiC nanotubes

Hexagonal silicon nanotube confined inside a carbon nanotube: A first-principles study

Influence of microstructures on mechanical behaviours of SiC nanowires: a molecular dynamics study

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