The role of defects in the tensile properties of silicene

Le, Minh-Quy; Nguyen, Danh-Truong

doi:10.1007/s00339-014-8904-3

Cited by 40 publications

(26 citation statements)

References 49 publications

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“…A wrinklon occurs and responds to the local transition area, which is needed to merge two wrinkles of wavelength into a larger one. Similar behavior has been discussed with regard to the wrinklons of graphene sheets [18,21]. The fracture gradually becomes large as the strain increases continuously until a strain of 0.3, as shown in Figure 1d.…”

Section: Resultssupporting

confidence: 78%

“…Table 1 shows the lattice parameters and the geometric structure of the silicene at equilibrium state. For comparison, Table 1 also includes previous studies of MD and density functional theory (DFT) calculations [17,18,19,20]. In this study, the angle between neighboring bonds was taken as θ 0 = 117.98° and the bond length r 0 = 2.32 Å.…”

Section: Simulation Methodsmentioning

confidence: 99%

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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: 78%

Section: Simulation Methodsmentioning

confidence: 99%

Stress Waves and Characteristics of Zigzag and Armchair Silicene Nanoribbons

2016

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“…We have used MDFEM to analyze the mechanical properties of various hexagonal sheets, see e.g. [22][23][24]. MDFEM with Stillinger-Weber potential was implemented in our previous work [24] for phosphorene.…”

Section: Framework For Analysismentioning

confidence: 99%

Atomistic simulation of the uniaxial tension of black phosphorene nanotubes

Nguyen

2018

Vietnam J. Mech.

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In the present work, the uniaxial tensile tests of 3 pairs black phosphorene nanotubes are simulated by molecular dynamics finite element method with Stillinger-Weber potential. Each pair contains an armchair black phosphorene nanotube and a zigzag one, which have approximately equal diameters. Three armchair black phosphorene nanotubes, namely (0, 15), (0, 19) and (0, 21); and three zigzag black phosphorene nanotubes, namely (20, 0), (26, 0) and (28, 0), are considered. We found that the Young's modulus of these tubes increases when their diameter increases. Their fracture stress and fracture strain are also investigated.

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“…Therefore, a deep understanding of defects is highly desirable before fabrication of large-scale high-quality silicene layers for device applications. Recently, several typical point defects, including Stone-Wales (SW) rotation, single and double vacancies (SVs and DVs), and silicon adatoms in freestanding silicene have been systematically investigated using density functional theory (DFT) calculations, focusing on the geometries, energetics, and effects on electronic properties [40][41][42][43][44][45][46][47][48][49][50]. It was found that the SWs and DVs may induce small gaps in silicene, while the SV defect leads to a semimetallic-to-metallic transition in silicene.…”

Section: Introductionmentioning

confidence: 99%

Point defects in epitaxial silicene on Ag(111) surfaces

Liu

Feng

et al. 2016

2D Mater.

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Silicene, a counterpart of graphene, has achieved rapid development due to its exotic electronic properties and excellent compatibility with the mature silicon-based semiconductor technology. Its low room-temperature mobility of ~100 cm2 V−1 s−1, however, inhibits device applications such as in field-effect transistors. Generally, defects and grain boundaries would act as scattering centers and thus reduce the carrier mobility. In this paper, the morphologies of various point defects in epitaxial silicene on Ag(111) surfaces have been systematically investigated using first-principles calculations combined with experimental scanning tunneling microscope (STM) observations. The STM signatures for various defects in epitaxial silicene on Ag(111) surface are identified. In particular, the formation energies of point defects in Ag(111)-supported silicene sheets show an interesting dependence on the superstructures, which, in turn, may have implications for controlling the defect density during the synthesis of silicene. Through estimating the concentrations of various point defects in different silicene superstructures, the mystery of the defective appearance of $\sqrt{13}\times \sqrt{13}$ and $2\sqrt{3}\times 2\sqrt{3}$ silicene in experiments is revealed, and 4 x 4 silicene sheet is thought to be the most suitable structure for future device applications. , however, inhibits device applications such as in field-effect transistors. Generally, defects and grain boundaries would act as scattering centers and thus reduce the carrier mobility. In this paper, the morphologies of various point defects in epitaxial silicene on Ag(111) surfaces have been systematically investigated using first-principles calculations combined with experimental scanning tunneling microscope (STM) observations. The STM signatures for various defects in epitaxial silicene on Ag(111) surface are identified. In particular, the formation energies of point defects in Ag(111)-supported silicene sheets show an interesting dependence on the superstructures, which, in turn, may have implications for controlling the defect density during the synthesis of silicene. Through estimating the concentrations of various point defects in different silicene superstructures, the mystery of the defective appearance of 13 × 13 and 2 3 ×2 3 silicene in experiments is revealed, and 4×4 silicene sheet is thought to be the most suitable structure for future device applications. Disciplines Engineering | Physical Sciences and Mathematics2

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The role of defects in the tensile properties of silicene

Cited by 40 publications

References 49 publications

Stress Waves and Characteristics of Zigzag and Armchair Silicene Nanoribbons

Stress Waves and Characteristics of Zigzag and Armchair Silicene Nanoribbons

Atomistic simulation of the uniaxial tension of black phosphorene nanotubes

Point defects in epitaxial silicene on Ag(111) surfaces

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