Theoretical study of native defects in BN nanotubes

Schmidt, T. M.; Baierle, R. J.; Piquini, Paulo; Fazzio, A.

doi:10.1103/physrevb.67.113407

Cited by 155 publications

(122 citation statements)

References 21 publications

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“…501 Then the B chemical potential is defined by B = B bulk and the N chemical potential is fixed by relation ͑6͒. Other authors chose the B 12 cluster as the reference state, 212,497 which obviously gave different ͑although close͒ numbers for defect formation energies.…”

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

919

588

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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%

Ion and electron irradiation-induced effects in nanostructured materials

Krasheninnikov¹,

Nordlund²

2010

Journal of Applied Physics

919

588

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show abstract

“…The energy gap can be adjusted by changing the chemical composition, for example, by substituting the B or N atoms with C atoms. 6,7,8,9 However, it is difficult to control precisely the atom concentration of carbon within BCN nanotube at the stage of tube growth. BNNT band structure can also be tuned by organic molecules covalent functionalization, 10,11,12,13 or by applying transverse electric field through the Stark effect.…”

Section: Introductionmentioning

confidence: 99%

A first principles study on organic molecule encapsulated boron nitride nanotubes

Yang

et al. 2008

The Journal of Chemical Physics

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The electronic structures of boron nitride nanotubes (BNNTs) doped by organic molecules are investigated with density functional theory. Electrophilic molecule introduces acceptor states in the wide gap of BNNT close to the valence band edge, which makes the doped system a p-type semiconductor. However, with typical nucleophilic organic molecules encapsulation, only deep occupied molecular states but no shallow donor states are observed. There is a significant electron transfer from BNNT to electrophilic molecule, while the charge transfer between nucleophilic molecule and BNNT is neglectable. When both electrophilic and nucleophilic molecules are encapsulated in the same BNNT, large charge transfer between the two kinds of molecules occurs. The resulted small energy gap can strongly modify the transport and optical properties of the system.

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“…[17][18][19][20][21][22][23][24] Interfacial hydrodynamics and friction are sensitive to the molecular detail of the interface, 12 e.g., to the presence of defects on solid surfaces -typically created during growth or synthesis. [25][26][27][28] Defects can even be desirable for nanofluidic energy conversion, since the efficiency of the conversion is directly related to the surface charge, 11,20,29 usually found in the form of charged defects. Defects can be reactive, [30][31][32][33] and although previous work has investigated how reactive defects modify the structure of the water-solid interface, 34-37 the consequences of this reactivity on nanofluidic transport remains an open question.…”

mentioning

confidence: 99%

“…However, AIMD is very demanding and we had to select a small set of common, representative defects. [25][26][27][28] We introduced three different defects in the graphene sheets (Fig. 1) Non-reactive defects: "GRA-SW" -graphene with a Stone-Wales defect, a simple topological defect that induces a corrugation of the sheet; 48 atoms are colored according to their height, from red (lower) to blue (higher); "BN-2C" -BN with 2 adjacent B and N atoms substituted by 2 C atoms.…”

mentioning

confidence: 99%

Strong Coupling between Nanofluidic Transport and Interfacial Chemistry: How Defect Reactivity Controls Liquid–Solid Friction through Hydrogen Bonding

Joly

Tocci

Mérabia

et al. 2016

J. Phys. Chem. Lett.

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Defects are inevitably present in nanofluidic systems, yet the role they play in nanofluidic transport remains poorly understood. Here, we report ab initio molecular dynamics (AIMD) simulations of the friction of liquid water on defective graphene and boron nitride sheets. We show that water dissociates at certain defects and that these "reactive" defects lead to much larger friction than the "nonreactive" defects at which water molecules remain intact. Furthermore, we find that friction is extremely sensitive to the chemical structure of reactive defects and to the number of hydrogen bonds they can partake in with the liquid. Finally, we discuss how the insight obtained from AIMD can be used to quantify the influence of defects on friction in nanofluidic devices for water treatment and sustainable energy harvesting. Overall, we provide new insight into the role of interfacial chemistry on nanofluidic transport in real, defective systems.

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Theoretical study of native defects in BN nanotubes

Cited by 155 publications

References 21 publications

Ion and electron irradiation-induced effects in nanostructured materials

Ion and electron irradiation-induced effects in nanostructured materials

A first principles study on organic molecule encapsulated boron nitride nanotubes

Strong Coupling between Nanofluidic Transport and Interfacial Chemistry: How Defect Reactivity Controls Liquid–Solid Friction through Hydrogen Bonding

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