Stability and electronic structure of AlN nanotubes

Zhao, Mingwen; Xia, Yueyuan; Zhang, Dongju; Mei, Liangmo

doi:10.1103/physrevb.68.235415

Cited by 160 publications

(111 citation statements)

References 23 publications

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“…Like other tubular materials such as C [10][11][12], BN [13,14], AlN [15], and GaN [16] nanotubes that have been synthesized previously, SiC-NTs display very interesting properties distinctly different from their bulks. Therefore, the successful synthesis of the SiC-NTs has stimulated a number of theoretical and experimental investigations on tubular form of SiC (see [17,18] and references therein).…”

Section: Introductionmentioning

confidence: 99%

Excitonic effects in the optical properties of a SiC sheet and nanotubes

2011

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The quasiparticle band structure and optical properties of single-walled zigzag and armchair SiC nanotubes (SiC-NTs) as well as single SiC sheet are investigated by ab initio many-body calculations using the GW and the GW plus Bethe-Salpeter equation (GW+BSE) approaches, respectively. Significant GW quasiparticle corrections of more than 1.0 eV to the Kohn-Sham band gaps from the local density approximation (LDA) calculations are found. The GW self-energy corrections transform the SiC sheet from a indirect LDA band gap to a direct band gap material. Furthermore, the quasiparticle band gaps of SiC-NTs with different chiralities behave very differently as a function of tube diameter, and this can be attributed to the difference in the curvature-induced orbital rehybridization between the different chiral nanotubes. The calculated optical absorption spectra are dominated by discrete exciton peaks due to exciton states with large binding energy up to 2.0 eV in the SiC sheet and SiC-NTs. The formation of strongly bound excitons is attributed to the enhanced electron-hole interaction in these low dimensional systems. Remarkably, the excited electron amplitude of the exciton wavefunction is found to peak on the Si atoms near the hole position (which is on the C site) in the zigzag SiC-NTs, indicating a charge transfer from an anion (hole) to its neighboring cations by photoexcitation. In contrast, this pronounced peak structure disappear in the exciton wavefunction in the armchair SiC-NTs. Furthermore, in the armchair SiC-NTs, the bound exciton wavefunctions are more localized and also strongly cylindrically asymmetric. The large excitation energy of ∼ 3.0 eV of the first bright exciton with no dark exciton below it, suggests that the small-radius armchair SiC-NTs be useful for optical devices working in the UV regime. On the other hand, the zigzag SiC-NTs have many dark excitons below the first bright exciton and hence may have potential applications in tunable optoelectric devices ranging from infrared to UV frequencies by external perturbations.

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Section: Introductionmentioning

confidence: 99%

Excitonic effects in the optical properties of a SiC sheet and nanotubes

2011

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“…3 and 4 and references therein). Apart from CNTs, inorganic tubular materials, such as BN [5,6], AlN [7], GaN [8], have also been predicted and synthesized. These tubular materials also display some very interesting properties distinctly different from their bulks.…”

Section: Introductionmentioning

confidence: 99%

Second-harmonic generation and linear electro-optical coefficients of SiC polytypes and nanotubes

Guo

2008

Phys. Rev. B

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The second-order nonlinear optical susceptibility (χ (2) abc ) and linear electro-optical coefficient (r abc ) of a large number of single-walled zigzag, armchair and chiral SiC nanotubes (SiC-NTs) as well as bulk SiC polytypes (2H-, 4H-, 6H-and 3C-SiC) and single graphitic SiC sheet have been calculated from first-principles. The calculations are based on density functional theory in the local density approximation and highly accurate full-potential projector augmented-wave method is used. Both the zigzag and chiral SiC-NTs are found to exhibit large second-order nonlinear optical behavior with the χ (2) abc and r abc coefficients being up to ten-times larger than that of bulk SiC polytypes, and also being up to thirteen-times larger than the counterparts of the corresponding BN-NTs, indicating that SiC-NTs are promising materials for nonlinear optical and opto-electric applications. The prominant features in the spectra of χ

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“…Motivated by interesting properties of SW(BN)NT and opto-electronic and field emitting properties of GaN and AlN tubular forms [21,25] we choose (8,0) AlP, GaAs and GaN single-wall nanotubes as prototype to investigate the stability and electronic properties of III-V compound nanotubes. Even if the single-wall nanotubes of these compounds have not been sythesized yet, the predictions of present work is essential for further efforts to achieve it.…”

Section: Single Wall Nanotubes Of Iii-v Compoundsmentioning

confidence: 99%

“…Similarly, achievements of synthesis of singlewall BN nanotubes [18] and GaN [19,20], AlN [21] thickwall tubular forms has increased the interest in the theoretical analysis of compound nanotubes. [22,23,24,25] In addition, the synthesis of Mo and W chalcogenid nanotubes [26,27,28], and also NiCl tubular and cage structures have been realized. [29] In this paper we present a theoretical analysis of Siand III-V compound nanotubes based on a state-of-theart first-principle calculations.…”

Section: Introductionmentioning

confidence: 99%

Silicon and III-V compound nanotubes: Structural and electronic properties

2005

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Unusual physical properties of single-wall carbon nanotubes have started a search for similar tubular structures of other elements. In this paper, we present a theoretical analysis of single-wall nanotubes of silicon and group III-V compounds. Starting from precursor graphene-like structures we investigated the stability, energetics and electronic structure of zigzag and armchair tubes using first-principles pseudopotential plane wave method and finite temperature ab-initio molecular dynamics calculations. We showed that (n,0) zigzag and (n,n) armchair nanotubes of silicon having n ≥ 6 are stable but those with n < 6 can be stabilized by internal or external adsorption of transition metal elements. Some of these tubes have magnetic ground state leading to spintronic properties. We also examined the stability of nanotubes under radial and axial deformation. Owing to the weakness of radial restoring force, stable Si nanotubes are radially soft. Undeformed zigzag nanotubes are found to be metallic for 6 ≤ n ≤ 11 due to curvature effect; but a gap starts to open for n ≥ 12. Furthermore, we identified stable tubular structures formed by stacking of Si polygons. We found AlP, GaAs, and GaN (8,0) single-wall nanotubes stable and semiconducting. Our results are compared with those of single-wall carbon nanotubes.

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Stability and electronic structure of AlN nanotubes

Cited by 160 publications

References 23 publications

Excitonic effects in the optical properties of a SiC sheet and nanotubes

Excitonic effects in the optical properties of a SiC sheet and nanotubes

Second-harmonic generation and linear electro-optical coefficients of SiC polytypes and nanotubes

Silicon and III-V compound nanotubes: Structural and electronic properties

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