<i>Ab initio</i>prediction of stable boron sheets and boron nanotubes: Structure, stability, and electronic properties

Yang, Xiao‐Bao; Ding, Yi; Ni, Jun

doi:10.1103/physrevb.77.041402

Cited by 343 publications

(342 citation statements)

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“…[33] In fact, boron displays multiple bulk phases, [33,34] and the formation of clusters, fullerene-type cages and nanotubes made of B is also a subject of ongoing debate. [35][36][37][38][39][40][41][42] The ambientconditions stable phase of B was only recently determined through a series of computational studies, the earliest of which [43] only dates back to 2007. It comes as little surprise, then, that the study of the 2D allotropes of boron has also progressed through iterative improvement upon previous results.…”

Section: Application To Borophene Phonon Dispersionsmentioning

confidence: 99%

Physically founded phonon dispersions of few-layer materials and the case of borophene

Carrete

Lindsay

et al. 2016

Materials Research Letters

243

181

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By building physically sound interatomic force constants, we offer evidence of the universal presence of a quadratic phonon branch in all unstrained 2D materials, thus contradicting much of the existing literature. Through a reformulation of the interatomic force constants (IFCs) in terms of internal coordinates, we find that a delicate balance between the IFCs is responsible for this quadraticity. We use this approach to predict the thermal conductivity of Pmmn borophene, which is comparable to that of MoS 2 , and displays a remarkable in-plane anisotropy. These qualities may enable the efficient heat management of borophene devices in potential nanoelectronic applications. IMPACT STATEMENTThe newly found universality of quadratic dispersion will change the way 2D-material phonons are calculated. Predicted results for borophene shall become a fundamental reference for future research on this material. ARTICLE HISTORY

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Section: Application To Borophene Phonon Dispersionsmentioning

confidence: 99%

Physically founded phonon dispersions of few-layer materials and the case of borophene

Carrete

Lindsay

et al. 2016

Materials Research Letters

243

181

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“…Since the advent of graphene, 2 twodimensional (2D) materials that are one or several atoms thick reign the current field of materials research. As boron has demonstrated striking similarity to carbon, forming planar clusters 1,[3][4][5][6][7][8] , cage-like fullerences [9][10][11][12][13][14][15] and 1D nanotubes 7,[16][17][18][19][20][21] , extensive theoretical efforts have been devoted to exploring graphene analogues of boron-borophenes [22][23][24][25][26] . Unlike graphene or hexagonal boron nitride (h-BN) that have exclusively stable honeycomb lattice, the borophene is predicted to be polymorphic 27 with numerous states near the ground-state energy line, due to a highly variable network of hollow hexagons (HHs) in a reference triangular lattice.…”

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confidence: 99%

Elasticity, Flexibility, and Ideal Strength of Borophenes

Zhang

Yang

Penev

et al. 2017

Adv Funct Materials

268

199

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ABSTRACT:We study the mechanical properties of two-dimensional (2D) boron-borophenes -by first-principles calculations. The recently synthesized borophene with 1/6 concentration of hollow hexagons (HH) is shown to have in-plane modulus C up to 210 N/m and bending stiffness as low as D = 0.39 eV. Thus, its Foppl-von Karman number per unit area, defined as C/D, reaches 568 nm -2 , over twofold higher than graphene's value, establishing the borophene as one of the most flexible materials. Yet, the borophene has a specific modulus of 346 m 2 /s 2 and ideal strengths of 16 N/m, rivaling those (453 m 2 /s 2 and 34 N/m) of graphene. In particular, its structural fluxionality enabled by delocalized multi-center chemical bonding favors structural phase transitions under tension, which result in exceptionally small breaking strains yet highly ductile breaking behavior. These mechanical properties can be further tailored by varying the HH concentration, and the boron sheet without HHs can even be stiffer than graphene against tension. The record high flexibility combined with excellent elasticity in boron sheets can be utilized for designing composites and flexible systems.

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“…Then, BNT formed by the ␣-sheet was studied by two groups. 13,14 The main structural character of these nanotubes is that there are two boron atoms between the centers of two nearest neighboring holes ͑as shown in Fig. 1 For the binding energy, the present four-types of nanotubes are energetically competitive to those based on the TABLE I.…”

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confidence: 99%

“…Sheet model with holes, obtained by removing atoms from a flat triangular sheet has been suggested. 12,13 Another possible kind of basic unit for synthesizing BNT is the double-ring tubular ͑DRT͒ clusters. Such idea is mainly based on the fact that the DRT configuration is the most stable structure among various isomers of B 20 , B 24 , B 30 , B 36 , and B 96 clusters.…”

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confidence: 99%

An ab initio investigation of boron nanotube in ringlike cluster form

Tian

Wang

et al. 2010

Applied Physics Letters

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Four types of boron nanotubes ͑BNTs͒ in the form of double-ring basic units are theoretically predicted. The structure, stability, and electronic properties of these stable BNTs are investigated by the first-principles calculations. The BNT formed by the basic unit with one hole every six atoms on each ring is found to be more stable than those with other three types of basic units. By increasing diameter for boron ring, the stability is enhanced. The density of state demonstrates that BNTs formed by these basic units are metallic. © 2010 American Institute of Physics. ͓doi:10.1063/1.3377790͔Boron has a rather fascinating chemical property of forming diverse structures. Stable boron clusters can be constructed from the following two basic units only: a pentagonal pyramidal B 6 unit and a hexagonal pyramidal B 7 unit. 1 Furthermore, since Boustani investigated the small boron clusters and postulated the "Aufbau principle," the boron nanostructures ͑quasiplane, ring, nanotube, and fullerene͒ have generated tremendous interest. Among these studies, boron nanotube ͑BNT͒ has specially attracted more attention because of its special properties superior to other onedimensional nanomaterials. The formation of BNT derived by the quasiplanar clusters was both theoretically predicted and experimentally synthesized. 2,3 Indeed, the existence of pure boron single-wall nanotubes has been confirmed in experimental studies. 5,6 The structure and stability of basic unit play a key role for synthesizing nanotubes. It is well known that carbon nanotube is formed by rolling a single graphite layer into a cylinder. As far as the existence of BNT is concerned, one naturally postulates that the planar boron structure may be rolled into a BNT. The sheet models have been proposed in literature. 11 However, the boron sheet is not very stable for its large deformation and buckling, which is very different from the stable graphite sheet. Sheet model with holes, obtained by removing atoms from a flat triangular sheet has been suggested. 12,13 Another possible kind of basic unit for synthesizing BNT is the double-ring tubular ͑DRT͒ clusters. Such idea is mainly based on the fact that the DRT configuration is the most stable structure among various isomers of B 20 , B 24 , B 30 , B 36 , and B 96 clusters. [20][21][22][23] Moreover, the DRT clusters have been detected in experiments. 25 Our previous study also showed that for large sized boron clusters the three-ring tubular and DRT configuration are more stable than other ones. 26 Therefore, it is desirable to explore the stability, structure, and electronic properties of BNTs derived from the DRT clusters. In this letter, we report four types stable BNTs formed by the DRT clusters based on the results of binding energy and electronic properties.We employed CASTEP 27 code within the generalized gradient approximation treated by Perdew-Burke-Ernzerhof exchange-correlation potential 28 to perform first-principles calculations for exploring the structural and electronic properties of BNTs. Norm...

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Ab initioprediction of stable boron sheets and boron nanotubes: Structure, stability, and electronic properties

Cited by 343 publications

References 36 publications

Physically founded phonon dispersions of few-layer materials and the case of borophene

Physically founded phonon dispersions of few-layer materials and the case of borophene

Elasticity, Flexibility, and Ideal Strength of Borophenes

An ab initio investigation of boron nanotube in ringlike cluster form

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