An &lt;I&gt;Ab Initio&lt;/I&gt; Study of Molecular Hydrogen Interaction with SiC Nanotube—A Precursor to Hydrogen Storage

Mukherjee, Souptik; Ray, Asok

doi:10.1166/jctn.2008.2556

Cited by 9 publications

(5 citation statements)

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“…Scientists have focused on preparation and research of SiC low-dimensional nanometer materials in recent years, because they have larger specific surface area and larger slenderness ratio than bulk materials. On the other hand, it is shown from a large amount of theoretical and experimental research that SiC nanotube of low-dimensional materials has stable lower states, and thus has more stable electronic, magnetic and chemical properties than those of carbon nanotube, which implies more extensive potential applications in the fields of aviation, microelectronics, photoelectronics and other special environments [11][12][13][14][15].…”

Section: Introductionmentioning

confidence: 99%

Electronic structure and magnetism of Fe-doped SiC nanotubes

Zhang

et al. 2010

Sci. China Phys. Mech. Astron.

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The electronic structure and magnetic properties of Fe-doped SiC nanotubes are investigated by using the first-principles method based on density functional theory (DFT) in the local spin density approximation (LSDA). The calculation results indicate that the SiC nanotube of Fe substitution for C exhibits antiferromagnetism while ferromagnetism features prominently when Fe substitutes Si. This is a kind of half-metal magnetic material. The formation energy calculation results show that the formation energy of ferromagnetic structure is 3.2 eV lower than that of antiferromagnetic structure. Fe atoms are more likely to replace Si atoms. Spin-orbit coupling induces electron spin polarization in the ground state. Also, the doping Fe atoms make relaxation towards the outside of the tube to some extent and larger geometric distortion occurs when Fe substitutes C, but the whole geometric structure of SiC nanotubes is not damaged due to the doping. It is revealed in the calculation of energy band structure and density of states that more dispersed distribution of energy levels is produced near the Fermi level. For Fe substitution for Si, obviously there are spin-split and intense p-d hybrid effects by Si 3p electron spins and Fe 3d electron spins localized at the exchanging interactions between magnetic transitional metal (TM) impurities. Spin electronic density results indicate that system magnetic moments are mainly generated by the unpaired 3d electrons of Fe atoms. All these results show that the transition metal doping SiC nanotube could be a potential route to fabricating the promising magnetic materials.

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Section: Introductionmentioning

confidence: 99%

Electronic structure and magnetism of Fe-doped SiC nanotubes

Zhang

et al. 2010

Sci. China Phys. Mech. Astron.

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“…With the rapid development of nanoscience and nanotechnology, researchers have been intrigued by the different types of SiC nanostructures because of their excellent mechanical, thermal, electrical and optical properties, [1][2][3][4][5] which bode well for diverse applications in energy area, [6] biomedical engineering, [7] nanoelectronics, microelectronics, [8] microwave absorption, and electromagnetic shielding. [9] The SiC crystallizes in either a cubic or a hexagonal form, and exhibits interesting polytypism.…”

Section: Introductionmentioning

confidence: 99%

Structural, electronic, and optical properties of hexagonal and triangular SiC NWs with different diameters

et al. 2017

Chinese Phys. B

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Silicon carbide (SiC) is a wideband gap semiconductor with great application prospects, and the SiC nanomaterials have attracted more and more attention because of their unique photoelectric properties. According to the first-principles calculations, we investigate the effects of diameter on the electronic and optical properties of triangular SiC NWs (T-NWs) and hexagonal SiC NWs (H-NWs). The results show that the structure of H-NWs is more stable than T-NWs, and the conduction band bottom of H-NWs is more and more deviated from the valence band top, while the conduction band bottom of T-NWs is closer to the valence band top. What is more, H-NWs and T-NWs have anisotropic optical properties. The result may be helpful in developing the photoelectric materials.

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“…As an important wide-band-gap semiconductor, silicon-carbide nanostructures such as nanowires, nanotubes, nanobelts, nanosheets, and nanorods are promising building blocks for nanotechnology and microelectronics, and have potential applications in the fields of high-temperature, high-power, high-frequency, light-emitting diodes and hydrogen storage [2][3][4][5][6][7][8].…”

Section: Introductionmentioning

confidence: 99%

“…There are a number of theoretical studies [6][7][8][12][13][14][15] on the electronic structure, stability, and properties of SiC NTs. Menon et al [12] found that the SiC NTs with a Si to C ratio of 1:1 are energetically preferred over the forms that contain C-C or Si-Si bonds.…”

Section: Introductionmentioning

confidence: 99%

“…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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An <I>Ab Initio</I> Study of Molecular Hydrogen Interaction with SiC Nanotube—A Precursor to Hydrogen Storage

Cited by 9 publications

References 0 publications

Electronic structure and magnetism of Fe-doped SiC nanotubes

Electronic structure and magnetism of Fe-doped SiC nanotubes

Structural, electronic, and optical properties of hexagonal and triangular SiC NWs with different diameters

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

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