A theoretical investigation of defects in a boron nitride monolayer

Azevedo, S.; Kaschny, J.R.; Castilho, C.M.C. de; Mota, F.

doi:10.1088/0957-4484/18/49/495707

Cited by 168 publications

(105 citation statements)

References 26 publications

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“…The comparative analysis of structures with defects was always carried out relatively to an ideal (non-defective) layer. Similar to previous calculations for an h-BN layer [21], the investigated model systems have either an N or an Al-rich environment, depending on the atomic reservoir specifically employed. The usual phase of constituent Nitrogen is gaseous (chemical potential μ N ) while the usual phase for constituent Al is solid (chemical potential for FCC Al μ Al ).…”

Section: Computational Detailsmentioning

confidence: 96%

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: Computational Detailsmentioning

confidence: 96%

Defects in hexagonal-AlN sheets by first-principles calculations

et al. 2012

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“…SW defects may also appear under large tension, as simulations 493 indicate. Thus the properties of point defects in BN nanosystems have been studied in a considerable body of theoretical papers 212,[494][495][496][497][498][499][500] within the framework of DFT.…”

Section: Theory Of Point Defects In Bn Nanotubesmentioning

confidence: 99%

Ion and electron irradiation-induced effects in nanostructured materials

Krasheninnikov¹,

Nordlund²

2010

Journal of Applied Physics

944

591

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A common misconception is that the irradiation of solids with energetic electrons and ions has exclusively detrimental effects on the properties of target materials. In addition to the well-known cases of doping of bulk semiconductors and ion beam nitriding of steels, recent experiments show that irradiation can also have beneficial effects on nanostructured systems. Electron or ion beams may serve as tools to synthesize nanoclusters and nanowires, change their morphology in a controllable manner, and tailor their mechanical, electronic, and even magnetic properties. Harnessing irradiation as a tool for modifying material properties at the nanoscale requires having the full microscopic picture of defect production and annealing in nanotargets. In this article, we review recent progress in the understanding of effects of irradiation on various zero-dimensional and one-dimensional nanoscale systems, such as semiconductor and metal nanoclusters and nanowires, nanotubes, and fullerenes. We also consider the two-dimensional nanosystem graphene due to its similarity with carbon nanotubes. We dwell on both theoretical and experimental results and discuss at length not only the physics behind irradiation effects in nanostructures but also the technical applicability of irradiation for the engineering of nanosystems.

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“…Supporting this observation, theoretical calculations predict a higher formation energy for B monovacancies compared to N. 48,49 In contrast, high-resolution transmission electron microscopy (HRTEM) studies have reported recently the formation of point defects in h-BN single-layers, thinned down with a high-energy electron beam. 29,30,50,51 Strikingly, it seems that B vacancies are preferentially formed to N vacancies.…”

Section: Introductionmentioning

confidence: 99%

Point defects in hexagonal BN, BC3 and BCxN compounds studied by x-ray absorption near-edge structure

Caretti

Jiménez

2011

Journal of Applied Physics

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The generation of point defects in highly oriented pyrolytic boron nitride (HOPBN) after Ar þ ion bombardment in ultrahigh vacuum and subsequent exposure to air was studied by angle-resolved x-ray absorption near edge structure (XANES). The pristine HOPBN showed well-oriented boron nitride (BN) basal planes parallel to the surface, with a negligible amount of defects. Amorphization of the BN structure took place after Ar þ sputtering, as indicated by the broadening of the XANES spectra and significant decrease of the characteristic p* states. Following air exposure, the XANES analysis revealed a spontaneous reorganization of the sample structure. The appearance of four new B1s p* excitonic peaks indicates an oxygen decoration process of the nitrogen vacancies created by ion bombardment. A core-level shift model is presented to support this statement. This model is successfully extended to the case of oxygen substitutional defects in hexagonal BC 3 and BC x N (0 < x < 4) materials, which can be applied to any B-based sp 2 -bonded honeycomb structure.

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A theoretical investigation of defects in a boron nitride monolayer

Cited by 168 publications

References 26 publications

Defects in hexagonal-AlN sheets by first-principles calculations

Defects in hexagonal-AlN sheets by first-principles calculations

Ion and electron irradiation-induced effects in nanostructured materials

Point defects in hexagonal BN, BC3 and BCxN compounds studied by x-ray absorption near-edge structure

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