Computational studies on hydrogen storage in aluminum nitride nanowires/tubes

Li, Yafei; Zhou, Zhen; Shen, Ping; Zhang, Shou-Cheng; Chen, Zhongfang

doi:10.1088/0957-4484/20/21/215701

Cited by 30 publications

(11 citation statements)

References 64 publications

(70 reference statements)

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“…Further, device applications of AlN as an optoelectronic and field-emission material could largely benefit from the accomplishment of crystallographically perfect lowdimensional objects such as AlN nanowires. AlN nano-wires [11,12] and AlN nanoribbons [13] have been fabricated and characterized, while computational studies identify AlN nanowires/tubes as a prospective hydrogen storage media [14]. The h-AlN sheet considered in this work represents a prospective low-dimensional object with specific properties for which we perform first-principles calculations.…”

Section: Introductionmentioning

confidence: 99%

Defects in hexagonal-AlN sheets by first-principles calculations

et al. 2012

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Abstract. Theoretical calculations focused on the stability of an infinite hexagonal AlN (h-AlN) sheet and its structural and electronic properties were carried out within the framework of DFT at the GGA-PBE level of theory. For the simulations, an h-AlN sheet model system consisting in 96 atoms per super-cell has been adopted. For h-AlN, we predict a lattice parameter of 1.82 Å and an indirect gap of 2.81 eV as well as a cohesive energy which is by 6% lower than that of the bulk (wurtzite) AlN which can be seen as a qualitative indication for synthesizability of individual h-AlN sheets. Besides the study of a perfect h-AlN sheet also the most typical defects, namely, vacancies, anti-site defects and impurities were also explored. The formation energies for these defects were calculated together with the total density of states and the corresponding projected states were also evaluated. The charge density in the region of the defects was also addressed. Energetically, the anti-site defects are the most costly, while the impurity defects are the most favorable, especially so for the defects arising from Si impurities. Defects such as nitrogen vacancies and Si impurities lead to a breaking of the planar shape of the h-AlN sheet and in some cases to formation of new bonds. The defects significantly change the band structure in the vicinity of the Fermi level in comparison to the band structure of the perfect h-AlN which can be used for deliberately tailoring the electronic properties of individual h-AlN sheets.2

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Section: Introductionmentioning

confidence: 99%

Defects in hexagonal-AlN sheets by first-principles calculations

et al. 2012

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“…A number of studies on fabrication and characterization of AlN nanostructures have been reported. [1][2][3][4][5][6][7] Several promising applications such as field emitters, [8][9][10][11] hydrogen storage media, 12,13 light emitting devices, [14][15][16] and photo detectors 17 have been demonstrated. AlN nanorods also served as the barrier layer in GaN/AlN quantum dots/wire system for single photon source owing to the strong confinement of electron-hole pair as a result of its large band offset.…”

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confidence: 99%

Polarized and diameter-dependent Raman scattering from individual aluminum nitride nanowires: The antenna and cavity effects

Hsu

Lai

et al. 2012

Applied Physics Letters

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Raman scattering of individual aluminum nitride (AlN) nanowires is investigated systematically. The axial direction of single nanowire can be rapidly verified by polarized Raman scattering. The angular dependencies of E-2(high) mode show strongly anisotropic behavior in smaller nanowires, which results from optical antenna effect. Raman enhancement (RE) per unit volume of E-2(high) increases with decreasing diameter of nanowires. Compared to the thin film, similar to 200-fold increase of RE is observed in AlN nanowires having diameter less than 50 nm, which is far beyond the quantum confinement regime. Such a large RE can be attributed to the effects of resonant cavity and stimulated Raman scattering.

Funding Agencies|Ministry of Education||National Science Council||Academia Sinica in Taiwan||US AFOSR-AOARD||

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“…The electron exchange correlation is treated within the generalized gradient approximation (GGA) with PW91 functional [39]. Also, local density approximation (LDA) with CA functional [40] was employed to evaluate the hydrogen molecule adsorption energies and compare with the GGA results, as previous studies showed that GGA usually underestimates the H 2 adsorption energy, whereas LDA overestimates the interaction [24,[41][42][43], and the real value may be located in the range between GGA and LDA results; therefore, GGA and LDA results are widely adopted to evaluate the range of the hydrogen adsorption energies before better methodologies appear. Meanwhile, the electron-ion interactions are modeled by the ultrasoft pseudopotentials [44].…”

Section: Methodsmentioning

confidence: 99%

Metal-decorated defective BN nanosheets as hydrogen storage materials

Zhou

et al. 2011

Front. Phys.

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Density functional theory computations were performed to investigate hydrogen adsorption in metaldecorated defective BN nanosheets. The binding energies of Ca and Sc on pristine BN nanosheets are much lower than the corresponding cohesive energies of the bulk metals; however, B vacancies in BN nanosheets enhance the binding of Ca and Sc atoms dramatically and avoid the clustering of the metal atoms on the surface of BN nanosheets. Ca and Sc strongly bind to defective BN nanosheets due to charge transfer between metal atoms and BN nanosheets. Sc-decorated BN nanosheets with B vacancies demonstrate promising hydrogen adsorption performances with a hydrogen adsorption energy of −0.19 ∼ −0.35 eV/H 2 .

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Computational studies on hydrogen storage in aluminum nitride nanowires/tubes

Cited by 30 publications

References 64 publications

Defects in hexagonal-AlN sheets by first-principles calculations

Defects in hexagonal-AlN sheets by first-principles calculations

Polarized and diameter-dependent Raman scattering from individual aluminum nitride nanowires: The antenna and cavity effects

Metal-decorated defective BN nanosheets as hydrogen storage materials

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