Phonon instability and ideal strength of silicene under tension

Yang, Chuanghua; Yu, Zhongyuan; Lu, Pengfei; Liu, Yumin; Han, Ye; Gao, Tao

doi:10.1016/j.commatsci.2014.07.046

Cited by 52 publications

(36 citation statements)

References 35 publications

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“…The bond length monotonically increases with increasing strain, but the bond length non-monotonically increases in the zigzag direction stretch. This result is in agreement with density functional theory calculations by Yang et al [6]. …”

Section: Resultssupporting

confidence: 93%

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Stress Waves and Characteristics of Zigzag and Armchair Silicene Nanoribbons

2016

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The mechanical properties of silicene nanostructures subject to tensile loading were studied via a molecular dynamics (MD) simulation. The effects of temperature on Young’s modulus and the fracture strain of silicene with armchair and zigzag types were examined. The maximum in-plane stress and the corresponding critical strain of the armchair and the zigzag silicene sheets at 300 K were 8.85 and 10.62, and 0.187 and 0.244 N/m, respectively. The in-plane stresses of the silicene sheet in the armchair direction at the temperatures of 300, 400, 500, and 600 K were 8.85, 8.50, 8.26, and 7.79 N/m, respectively. The in-plane stresses of the silicene sheet in the zigzag direction at the temperatures of 300, 400, 500, and 600 K were 10.62, 9.92, 9.64, and 9.27 N/m, respectively. The improved mechanical properties can be calculated in a silicene sheet yielded in the zigzag direction compared with the tensile loading in the armchair direction. The wrinklons and waves were observed at the shear band across the center zone of the silicene sheet. These results provide useful information about the mechanical and fracture behaviors of silicene for engineering applications.

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Section: Resultssupporting

confidence: 93%

“…Yang et al [6] found the ideal strengths for uniaxial tension and armchair uniaxial tension based on ab initio calculation. Zhang et al [7] studied novel finite metal endohedral silicene-like silicon nanotubes with the density functional theory and found that their structural stability increase with an increasing tube length.…”

Section: Introductionmentioning

confidence: 99%

Stress Waves and Characteristics of Zigzag and Armchair Silicene Nanoribbons

2016

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“…Second, an in-plane uniaxial strain (e.g., ϵ xx ), while changing the symmetry, leads to the same energy change for both bands making up the Dirac point since they both have the same deformation potential e 1 ; thus, the only effect is a shift in energies. Our analysis provides a formal resolution to the controversy from DFT calculations about whether a gap is opened by a uniaxial strain or not [20][21][22][23]. Zhao and Mohan et al both predicted a gap opening [20,21].…”

Section: Strainmentioning

confidence: 68%

“…Zhao and Mohan et al both predicted a gap opening [20,21]. However, Qin et al [24] and Yang et al [23] did not obtain a gap and only obtained a shift of the Dirac point. The latter interpreted the disagreement of Zhao to their using insufficient k points near the crossing.…”

Section: Strainmentioning

confidence: 97%

Effective Hamiltonians for phosphorene and silicene

et al. 2015

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We derived the effective Hamiltonians for silicene and phosphorene with strain, electric field and magnetic field using the method of invariants. Our paper extends the work of Geissler et al 2013 (New J. Phys. 15 085030) on silicene, and Li and Appelbaum 2014 (Phys. Rev. B 90, 115439) on phosphorene. Our Hamiltonians are compared to an equivalent one for graphene. For silicene, the expression for band warping is obtained analytically and found to be of different order than for graphene. We prove that a uniaxial strain does not open a gap, resolving contradictory numerical results in the literature. For phosphorene, it is shown that the bands near the Brillouin zone center only have terms in even powers of the wave vector. We predict that the energies change quadratically in the presence of a perpendicular external electric field but linearly in a perpendicular magnetic field, as opposed to those for silicene which vary linearly in both cases. Preliminary ab initio calculations for the intrinsic band structures have been carried out in order to evaluate some of the k p · parameters.

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“…In contrast, it was reported that the buckling height of borophene reduces to zero when the biaxial tensile strain reaches ε ab = 0.13 8 . Similarly, the buckling height of silicene drops to zero when a uniaxial strain along the zigzag direction reaches 0.17 51 . However, the buckling height of fully hydrogenated silicene remains at 0.63 Å at the same strain 52 .…”

Section: Mechanical Propertiesmentioning

confidence: 99%

High anisotropy of fully hydrogenated borophene

Wang

Lü

Wang

et al. 2016

Phys. Chem. Chem. Phys.

108

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We have studied the mechanical properties and phonon dispersions of fully hydrogenated borophene (borophane) under strains by first principles calculations. Uniaxial tensile strains along the a-and b-direction, respectively, and biaxial tensile strain have been considered. Our results show that the mechanical properties and phonon stability of borophane are both highly anisotropic. The ultimate tensile strain along the a-direction is only 0.12, but it can be as large as 0.30 along the b-direction. Compared to borophene and other 2D materials (graphene, graphane, silicene, silicane, h-BN, phosphorene and MoS 2 ), borophane presents the most remarkable anisotropy in inplane ultimate strain, which is very important for strain engineering. Furthermore, the phonon dispersions under the three applied strains indicate that borophane can withstand up to 5% and 15% uniaxial tensile strain along the a-and b-direction, respectively, and 9% biaxial tensile strain, indicating that mechanical failure in borophane is likely to originate from phonon instability.

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Phonon instability and ideal strength of silicene under tension

Cited by 52 publications

References 35 publications

Stress Waves and Characteristics of Zigzag and Armchair Silicene Nanoribbons

Stress Waves and Characteristics of Zigzag and Armchair Silicene Nanoribbons

Effective Hamiltonians for phosphorene and silicene

High anisotropy of fully hydrogenated borophene

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