Modulating mechanical anisotropy of two-dimensional materials by controlling their defects

Dong, Shuhong; Xia, Yuxuan; Huang, Ruiyu; Zhao, Junhua

doi:10.1016/j.carbon.2019.11.085

Cited by 13 publications

(3 citation statements)

References 45 publications

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“…There are also some relevant studies for the defect and mechanical anisotropy in other materials like borophene, gold, graphene and black phosphorus [ 25 , 26 , 27 ]. However, for the mechanical anisotropy of monocrystalline silicon in the molecular dynamics view, the nanoscale effects of a point defect have not been reported yet.…”

Section: Introductionmentioning

confidence: 99%

General Molecular Dynamics Approach to Understand the Mechanical Anisotropy of Monocrystalline Silicon under the Nanoscale Effects of Point Defect

et al. 2021

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Mechanical anisotropy and point defects would greatly affect the product quality while producing silicon wafers via diamond-wire cutting. For three major orientations concerned in wafer production, their mechanical performances under the nanoscale effects of a point defect were systematically investigated through molecular dynamics methods. The results indicated anisotropic mechanical performance with fracture phenomena in the uniaxial deformation process of monocrystalline silicon. Exponential reduction caused by the point defect has been demonstrated for some properties like yield strength and elastic strain energy release. Dislocation analysis suggested that the slip of dislocations appeared and created hexagonal diamond structures with stacking faults in the [100] orientation. Meanwhile, no dislocation was observed in [110] and [111] orientations. Visualization of atomic stress proved that the extreme stress regions of the simulation models exhibited different geometric and numerical characteristics due to the mechanical anisotropy. Moreover, the regional evolution of stress concentration and crystal fracture were interrelated and mutually promoted. This article contributes to the research towards the mechanical and fracture anisotropy of monocrystalline silicon.

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Section: Introductionmentioning

confidence: 99%

General Molecular Dynamics Approach to Understand the Mechanical Anisotropy of Monocrystalline Silicon under the Nanoscale Effects of Point Defect

et al. 2021

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“…One indication of relatedness to biological functions and local anisotropy including ventilation (while qualitatively different, known from localized defects, such as resistance anisotropy in otherwise theoretically isotropic structures 64 , 65 ) is shown in Figure 6 . The similarity at low scales, i.e., tunnel/corridor is high, however, when it comes to larger sizes, the average difference between natural biogenic and synthesized spinodal structures is stronger.…”

Section: Discussionmentioning

confidence: 99%

Feature-preserving synthesis of termite-mimetic spinodal nest morphology

Oberst,

Martin

2024

iScience

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“…In 2004, Novoselov et al [1] obtained two-dimensional graphene in the free state using a mechanical exfoliation method and prepared eld-effect nanotubes on this basis. This signi cant discovery has aroused the interest of scholars in the research of 2D materials [2][3][4][5][6][7][8]. Many two-dimensional materials, such as black phosphorene, arsenene, antimonene, germanene, silicene, molybdenum disul de, and boronene [9][10][11][12][13][14][15] have great applications in electronic devices, sensors, energy storage, catalysis, and composite materials [16][17][18][19].…”

Section: Introductionmentioning

confidence: 99%

Electronic structure and optical properties of B-, N-, and BN-doped black phosphorene using the first-principles

Liu

et al. 2022

J Mol Model

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The structural stability, electronic structure, and optical properties of BN-doped black phosphorene systems at different concentrations were investigated using a density generalized theory approach based on the rst principles. It was found that BN-doped black phosphorene was more stable compared with B and N atom doping. With the increase of doping concentration, the stability of the structure gradually decreases, and the structure of the system with 25% doping concentration is the most stable. The intrinsic and N-doped black phosphorene are direct bandgap semiconductors, and B and BN doping make the black phosphorene change from direct bandgap to indirect bandgap. The total density of states is mainly contributed by the p-state electrons of the B and P atoms, and the N atoms have a role in the local density of states with little contribution to the overall one. The black phosphorene undergoes charge transfer between the B and N atoms. The amount of charge transfer increases with the increase of doping concentration. The BN-doped black phosphorene system is blue-shifted at the absorption and re ection peaks compared to the intrinsic black phosphorene system. The doping makes the dielectric function peaks are shifted to the high energy direction, which leads to an increase in the intensity of the electric eld generated by light, which is bene cial to improve the e ciency of photovoltaic power generation, and the peak of photoconductivity is slightly reduced and shifted to the low energy direction, which is more favorable to the leap of photons, with the most obvious performance when the BN doping concentration is 12.5% and 25%.

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Modulating mechanical anisotropy of two-dimensional materials by controlling their defects

Cited by 13 publications

References 45 publications

General Molecular Dynamics Approach to Understand the Mechanical Anisotropy of Monocrystalline Silicon under the Nanoscale Effects of Point Defect

General Molecular Dynamics Approach to Understand the Mechanical Anisotropy of Monocrystalline Silicon under the Nanoscale Effects of Point Defect

Feature-preserving synthesis of termite-mimetic spinodal nest morphology

Electronic structure and optical properties of B-, N-, and BN-doped black phosphorene using the first-principles

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