Formation energy and geometry of vacancies at BN and B x C y N z nanocones

Guedes, Jemima P.; Azevedo, S.; Machado, M.

doi:10.1140/epjb/e2011-10951-2

Cited by 15 publications

(5 citation statements)

References 41 publications

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“…It is easier to create these SVs next to the interface rather than right at the interface: E f (B2) < E f (B1) and E f (N2) < E f (N1). Similar to the case in h-BN [39,40], N vacancies cost less energy than B SVs in h-BNC 2 .…”

Section: Single Vacanciesmentioning

confidence: 70%

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Density functional study of structural defects in h-BNC₂sheets

Srivastava

Sen

2012

J. Phys.: Condens. Matter

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Structure, energetics, electronic and magnetic properties of single and double vacancies and Stone-Wales defects in h-BNC(2) sheets have been calculated using the planewave pseudopotential method within density functional theory. The formation energy of a defect strongly depends on its location within the sheet. In some cases, though not all, the energy ordering of various defects can be rationalized in terms of the strengths of various bonds that are broken or created during the defect formation. Single vacancy defects have rather low migration barriers, and the energy cost of double vacancies is smaller than that of two isolated single vacancies. Barriers of formation for Stone-Wales defects at the interfaces are large, but those for healing these defects are quite small. Therefore, they can heal easily even at moderate temperatures. Thus, double vacancies are the most likely defect structures in these sheets. Many of the defects possess finite magnetic moments. Unlike BN sheets and graphene, some of the double vacancies and Stone-Wales defects are also found to possess finite moment.

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Section: Single Vacanciesmentioning

confidence: 70%

“…SV and multiple vacancy defects have also been observed in h-BN sheets [35][36][37]. Their properties have been studied theoretically [38][39][40][41][42][43][44]. In h-BN also, DV defects are less expensive than SV defects.…”

Section: Introductionmentioning

confidence: 99%

Density functional study of structural defects in h-BNC₂sheets

Srivastava

Sen

2012

J. Phys.: Condens. Matter

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“…Therefore it is important to understand the thermodynamics and kinetics of vacancies in the GPBN heterostructure. However, to date comprehensive knowledge about vacancy segregation and migration at interfaces in GPBN heterostructures remains largely absent, although the existence and importance of vacancies in GPBN heterostructures are well recognized [27][28][29].…”

Section: Introductionmentioning

confidence: 99%

Energetics and kinetics of vacancies in monolayer graphene boron nitride heterostructures

Ouyang¹,

Meng²,

Song

2014

2D Mater.

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Graphene and boron nitride (GPBN) heterostructures provide a viable way to realize tunable bandgap, promising new opportunities in graphene-based nanoelectronic and optoelectronic devices. In the present study, we investigated the interplay between vacancies and graphene/h-BN interfaces in monolayer GPBN heterostructures. The energetics and kinetics of monovacancies and divacancies in monolayer GPBN heterostructures were examined using firstprinciple calculations. The interfaces were shown to be preferential locations for vacancy segregation. Meanwhile the kinetics of vacancies was found to be noticeably modified at interfaces, evidenced by the Minimum Energy Paths (MEPs) and associated migration barriers calculations. The role of interfacial bonding configurations, energy states and polarization on the formation and diffusion of vacancies were discussed. Additionally we demonstrated that it is important to recognize the dissimilarities in the diffusion prefactor for different vacancies for accurate determination of the vacancy diffusion coefficient. Our results provide essential data for the modeling of vacancies in GPBN heterostructures, and important insights towards the precise engineering of defects, interfaces and quantum domains in the design of GPBN-based devices.

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“…BNNCs with different disclination angles have been synthesized experimentally [2,[15][16][17][18][19]. Electronic properties of BNNCs with disclination angles of 60°, 120°, and 240°under the influence of external electric fields [20], BNNC formation energies, and geometric vacancies of BNNCs with disclination angles of 60°and 120° [21] have been theoretically investigated using first-principles calculations. In addition, electronic structures [2,13,22], mechanical properties [23], and effects of the electric field [24,25] on boron nitride conical structures with different disclination angles have been studied.…”

Section: Introductionmentioning

confidence: 99%

Prediction of standard enthalpies of formation of boron nitride nanocones

Shojaie¹

2020

Turk J Phys

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Prediction of the standard enthalpy of formation (∆ f H 0 298) of boron nitride nanocone (BNNCs) structures with disclination angles 60°, 120°, and 180°is recommended to be performed by the isodesmic reaction approach. NH 3 , BH 3 , and N 2 H 4 were selected as key reference compounds. In order to calculate ∆ f H 0 298 of nanocones, we must first calculate the enthalpies of nanocone rings at their apexes. For this purpose, ∆ f H 0 298 values of 40 different structures, such as boron, nitrogen, and hydrogen compounds, have been calculated by combining Gaussian-4 (G4) theory calculations with the isodesmic and other balanced reactions approach. At each stage of the calculations, the previously estimated enthalpies of formation of nanocones were used as reference points for new molecules in the isodesmic and other balanced reactions. The results of enthalpies of formation of reference compounds were then used as reference values to estimate the enthalpy of formation of rings of BNNCs at their apexes. Finally, enthalpies of formation of BNNCs with disclination angles of 60°, 120°, and 180°and cone heights of 1-5 Å, 3-7 Å, and 4-8 Å were calculated. The results show that the reactions are highly exothermic. An increase in cone height causes the enthalpy of formation of boron nitride nanocone structures to become more negative.

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Formation energy and geometry of vacancies at BN and B x C y N z nanocones

Cited by 15 publications

References 41 publications

Density functional study of structural defects in h-BNC₂sheets

Density functional study of structural defects in h-BNC₂sheets

Energetics and kinetics of vacancies in monolayer graphene boron nitride heterostructures

Prediction of standard enthalpies of formation of boron nitride nanocones

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Formation energy and geometry of vacancies at BN and B x C y N z nanocones

Cited by 15 publications

References 41 publications

Density functional study of structural defects in h-BNC2sheets

Density functional study of structural defects in h-BNC2sheets

Energetics and kinetics of vacancies in monolayer graphene boron nitride heterostructures

Prediction of standard enthalpies of formation of boron nitride nanocones

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Density functional study of structural defects in h-BNC₂sheets

Density functional study of structural defects in h-BNC₂sheets