Probing the Synthesis of Two‐Dimensional Boron by First‐Principles Computations

Liu, Yuanyue; Penev, Evgeni S.; Yakobson, Boris I.

doi:10.1002/anie.201207972

Cited by 305 publications

(315 citation statements)

References 49 publications

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“…[9], while the predicted b is in good agreement with experimental results 9 . Although theoretical studies have proposed various structures for borophene [20][21][22][23][24][25][26][27][28][29][30] , scanning tunneling microscopy measurements have shown that borophene has planar structure with anisotropic corrugation 9 . There is no corrugations along the a direction, while the buckling along the b direction is observed.…”

Section: Methods and Computational Detailsmentioning

confidence: 99%

The electronic, optical, and thermodynamic properties of borophene from first-principles calculations

et al. 2016

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Borophene (two-dimensional boron sheet) is a new type of two-dimensional material, which was recently grown successfully on single crystal Ag substrates. In this paper, we investigate the electronic structure and bonding characteristics of borophene by first-principle calculations. The band structure of borophene shows highly anisotropic metallic behaviour.The obtained optical properties of borophene exhibit strong anisotropy as well. The combination of high optical transparency and high electrical conductivity in borophene makes it a promising candidate for future design of transparent conductors used in photovoltaics.Finally, the thermodynamic properties are investigated based on the phonon properties.arXiv:1601.00140v3 [cond-mat.mes-hall] 3 Apr 2016 2

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Section: Methods and Computational Detailsmentioning

confidence: 99%

The electronic, optical, and thermodynamic properties of borophene from first-principles calculations

et al. 2016

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“…Theoretical investigations have predicted that possible boron sheets could be synthesized on the metal surface (e.g. Cu, Ag, and Au), indicating that the stable sheet with specific concentration and distribution of vacancies would change with the substrate [13][14][15]. Experimentally, thin boron films were found on the Cu surface with a mixture of boron and boron oxide powders as the boron source, where the monolayer of B 28 comprises of B 12 icosahedrons and B 2 16 dumbbells[ ].Notably, the boron sheet with one atom-thick was experimentally determined on the Ag(111) surface using a solid boron atomic source.…”

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The nucleation and growth of borophene on the Ag (111) surface

Zhao

Liao

et al. 2016

Nano Res.

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Boron (B) sheet has been intently studied and various candidates with vacancies have been proposed by theoretical investigations, including the possible growth on metal surface. However, a recent experiment (Science 350, 1513(Science 350, , 2015 reported that the sheet formed on the Ag (111) surface was a buckled triangular lattice without vacancy. Our calculations combined with High-Throughput screening and the first-principles method demonstrate a novel growth mechanism of boron sheet from clusters, ribbons, to monolayers, where the B-Ag interaction is dominant in the nucleation of boron nanostructures. We have found that the simulated STM image of the sheet with 1/6 vacancies in a stripe pattern is in better agreement with the experimental observation, which is energetically favored during the nucleation and growth.Due to the multi-center bonds, boron nanostructures have shown a striking evolution as thesize increases, which have attracted both theoretical and experimental attentions in the past decades [1][2][3][4] [5,6]have been found to be a triangular lattice with proper vacancies, leading to extensive theoretical searches which focus on the concentration and distribution of vacancies [7][8][9][10][11].The 2D boron structure with non-zero thickness has been predicted to possess a distorted Dirac cone, with great potential of applications similar to graphene and silicene [12].The multi-center bonds highly depend on the atomic coordination, which might induce the dramatic effect on the structural stabilities of boron nanostructures. Theoretical investigations have predicted that possible boron sheets could be synthesized on the metal surface (e.g. Cu, Ag, and Au), indicating that the stable sheet with specific concentration and distribution of vacancies would change with the substrate [13][14][15]. Experimentally, thin boron films were found on the Cu surface with a mixture of boron and boron oxide powders as the boron source, where the monolayer of B 28 comprises of B 12 icosahedrons and B 2 16 dumbbells[ ].Notably, the boron sheet with one atom-thick was experimentally determined on the Ag(111) surface using a solid boron atomic source. This simple boron sheet was suggested to be a buckled triangular lattice with no vacancy [17], which is in contrast to the previous theoretically predicted stable configurations of boron sheet on the Ag(111) surface [15].To give a better understanding of the boron sheet's growth, in this paper we have theoretically investigated the possible B nucleation on the Ag (111) To simulate a deposit of the solid atomic boron source on the Ag(111) surface, we considered the adsorption of boron clusters with increasing sizes. Firstly, a single B atom is found to penetrate the first layer with no barrier with the of 2.02 eV (c.f. Fig. S1) .The B atom is initially located at 2 Å above the Ag(111) surface, and the total energy gradually decreases as the height decrease. The adsorption and penetration is shown with the energy profile with the distance between the B atom and th...

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“…Since the successful synthesis of the single-layer hexagonal boron-nitride (h-BN) [1,2], the community of two-dimensional materials has been curious about the possibility of making monolayer and few-layer borophene polymorphs [3][4][5] Boron resides on the left side of carbon in the periodic table while having valence orbitals similar to carbon, making it possible to form new twodimensional (2-D) structures to extend the family of 2-D materials [6][7][8]. However, boron cannot form a stable 2-D hexagonal honeycomb structure like graphene [9][10][11].…”

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“…More flexible 2-D boron clusters, such as the B 35 cluster with a double-hexagonal vacancy [12], and B 30 clusters [13] have also been predicted by first-principles density functional theory (DFT) calculations. As for 2-D boron sheets (borophene), the first-principles calculations predict the structure to be stable with hexagonal vacancies [7] on metal surfaces [5]. It was until very recently that different borophene structures have been synthesized on silver substrates, with either hexagonal hole [14] or atomic ridges recently observed (a) E-mail: yujie wei@lnm.imech.ac.cn (corresponding author) (b) E-mail: ronggui.yang@colorado.edu (corresponding author) using a scanning tunnelling microscope [15].…”

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Super-stretchable borophene

Pang¹,

Qian²,

Wei³

et al. 2016

EPL

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Recent success in the synthesis of the two-dimensional borophene on silver substrates has attracted strong interest in exploring its extraordinary properties for potential technological applications. The single-layer borophene has a buckled structure with atomic ridges. By using the first-principles density functional theory calculations, we show that the two-dimensional borophene is highly stretchable with strong anisotropy The strain-to-failure in the direction along the atomic ridges is nearly twice as large as that across the atomic ridges. The straining-induced flattening and the subsequent stretch of the flat borophene are accounted for the large strain-to-failure for tension along the atomic ridges. We also investigated the mechanics of monolayer borophene under biaxial tension and we found that the biaxial tension increases the strength across the atomic ridges but decreases the failure strain along the atomic ridges. Furthermore, when the bilayer borophene is stretched along the cross-plane direction, the strength and failure strain of the bilalyer borophene are much higher than those of the bilayer graphene due to the very strong inter-layer chemical bonding.

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Probing the Synthesis of Two‐Dimensional Boron by First‐Principles Computations

Cited by 305 publications

References 49 publications

The electronic, optical, and thermodynamic properties of borophene from first-principles calculations

The electronic, optical, and thermodynamic properties of borophene from first-principles calculations

The nucleation and growth of borophene on the Ag (111) surface

Super-stretchable borophene

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