Electronic structure of defects in a boron nitride monolayer

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

doi:10.1140/epjb/e2009-00043-5

Cited by 156 publications

(131 citation statements)

References 32 publications

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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%

“…It was argued that the optical properties and conductivity of BN nanostructures may be altered by the presence of DVs, and the new states should be readily detectable via optical spectroscopy. 497 Later first-principles simulations 496,[502][503][504] confirmed the appearance of new states in the gap and specified the positions of the corresponding peaks in the electronic density of states. It is interesting to note that both B and N SVs were reported to induce spontaneous magnetization.…”

Section: Theory Of Point Defects In Bn Nanotubesmentioning

confidence: 99%

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Ion and electron irradiation-induced effects in nanostructured materials

Krasheninnikov¹,

Nordlund²

2010

Journal of Applied Physics

922

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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Section: Theory Of Point Defects In Bn Nanotubesmentioning

confidence: 99%

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

922

591

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“…It expands into the group-III nitrides involving the most recognizable example at present, the 2D hexagonal BN [6][7][8], but also hexagonal AlN [9][10][11][12], and hexagonal GaN [13]. More recently elemental phosphorus has been demonstrated to be stable in different structures [14,15].…”

Section: Introductionmentioning

confidence: 99%

Spin-orbit-induced gap modification in buckled honeycomb XBi and XBi₃(X = B, Al, Ga, and In) sheets

Freitas

Mota

Rivelino

et al. 2015

J. Phys.: Condens. Matter

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The band structure and stability of XBi and XBi3 (X = B, Al, Ga, and In) single sheets are predicted using first-principles calculations. It is demonstrated that the band gap values of these new classes of two-dimensional (2D) materials depend on both the spin-orbit coupling (SOC) and type of group-III elements in these hetero-sheets. Thus, topological properties can be achieved, allowing for viable applications based on coherent spin transport at room temperature. The spin-orbit effects are proved to be essential to explain the tunability by group-III atoms. A clear effect of including SOC in the calculations is lifting the spin degeneracy of the bands at the  of the Brillouin zone. The nature of the band gaps, direct or indirect, is also tuned by SOC, and by the appropriate X element involved. It is observed that, in the case of XBi single sheets, band inversions naturally occur for GaBi and InBi, which exhibit band gap values around 172 meV. This indicates that these 2D materials are potential candidates for topological insulators. On the contrary, a similar type of band inversion, as obtained for the XBi, was not observed in the XBi3 band structure. In general, the calculations, taking into account SOC, reveal that some of these buckled sheets exhibit sizable gaps, making them suitable for applications in room-temperature spintronic devices.

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“…However, electronic properties of the low-dimensional h-BN systems differ considerably from those known for the h-BN bulk. The band gap in a h-BN monolayer can be considerably reduced by vacancy and impurity defects due to appearance of the defect states in the forbidden zone of h-BN [14][15][16][17]. The point defects can also induce the spin polarization and spontaneous magnetization of the h-BN lattice [15,16].…”

Section: Introductionmentioning

confidence: 99%

“…The band gap in a h-BN monolayer can be considerably reduced by vacancy and impurity defects due to appearance of the defect states in the forbidden zone of h-BN [14][15][16][17]. The point defects can also induce the spin polarization and spontaneous magnetization of the h-BN lattice [15,16]. Such modifications of the h-BN electronic structure can result in the promotion of interaction between molecules or clusters with the defected h-BN surface.…”

Section: Introductionmentioning

confidence: 99%

Adsorption and Catalytic Activation of the Molecular Oxygen on the Metal Supported h-BN

et al. 2014

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Adsorption and catalytic activation of the molecular oxygen on the hexagonal boron nitride (h-BN) monolayer supported on Ni(111) and Cu(111) surfaces have been studied theoretically using density functional theory. It is demonstrated that an inert h-BN monolayer can be functionalized and become catalytically active on the transition metal support as a result of mixing of the metal d and h-BN π bands.

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Electronic structure of defects in a boron nitride monolayer

Cited by 156 publications

References 32 publications

Ion and electron irradiation-induced effects in nanostructured materials

Ion and electron irradiation-induced effects in nanostructured materials

Spin-orbit-induced gap modification in buckled honeycomb XBi and XBi₃(X = B, Al, Ga, and In) sheets

Adsorption and Catalytic Activation of the Molecular Oxygen on the Metal Supported h-BN

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Electronic structure of defects in a boron nitride monolayer

Cited by 156 publications

References 32 publications

Ion and electron irradiation-induced effects in nanostructured materials

Ion and electron irradiation-induced effects in nanostructured materials

Spin-orbit-induced gap modification in buckled honeycomb XBi and XBi3(X = B, Al, Ga, and In) sheets

Adsorption and Catalytic Activation of the Molecular Oxygen on the Metal Supported h-BN

Contact Info

Product

Resources

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Spin-orbit-induced gap modification in buckled honeycomb XBi and XBi₃(X = B, Al, Ga, and In) sheets