Theoretical Calculations of Characters and Stability of Glide Dislocations in Zinc Sulfide

Ukita, Masaya; Nagahara, Ryota; Oshima, Yu; Nakamura, Atsutomo; Yokoi, Takeshi; Matsunaga, Katsuyuki

doi:10.2320/matertrans.m2018253

Cited by 10 publications

(3 citation statements)

References 30 publications

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“…The dislocation properties in a crystal are closely related to the generalized stacking fault (GSF) energy (γ-surface) from which one can derive dislocation core properties such as core width, Peierls stress using Peierls-Nabarro model, and the energy barrier for dislocation motion on a specific slip plane [24]. The major operative glide system for a sphalerite structure is well established to be {111}〈11 % 0〉 [13,[25][26][27][28]. As illustrated in Fig.…”

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confidence: 99%

Light irradiation induced brittle-to-ductile and ductile-to-brittle transition in inorganic semiconductors

Wang

Goddard

2019

Phys. Rev. B

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The intrinsic brittleness of inorganic semiconductors prevents them from extended engineering applications under extreme condition of high temperature and pressure, making it essential to improve their ductility. Here, we applied the constrained density functional theory to examine the relationship between plastic deformation and photonic excitation in sphalerite ZnS and related II-IV semiconductors. We find that ZnS transforms from a dislocation dominated deformation mode in the ground state to a twin dominated deformation mode with bandgap electronic excitations, leading to brittle failure under light illumination. This agrees very well with recent mechanical experiments on single crystal ZnS.More interesting, we predict that the ZnTe and CdTe display the opposite mechanical behavior compared to ZnS, exhibiting ductility close to metallic level with bandgap illumination, but typical brittle failure in the dark state. Our results provide a general approach to design more shapeable and tougher semiconductor devices by controlling exposure to electronic excitation.Inorganic semiconductors have attracted enormous attention because of their widespread application in electronic devices, light-emitting diodes, thermoelectrics, and photovoltaic cells [1,2]. One of the main limitations in inorganic semiconductors is their brittle mechanical behavior. Fracture or yielding often occurs in these materials upon very small-scale strain induced by external stress [3][4][5]. Therefore, understanding, designing, and controlling of the mechanical properties of inorganic semiconductors are essential for their modern engineering applications. A very recent experimental study showed that sphalerite ZnS, a representative II-VI semiconductor, displays a brittle character under conditions of light irradiation[6], but, it becomes extraordinarily plastic when the deformation is performed in complete darkness. In addition, the brittle

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confidence: 99%

Light irradiation induced brittle-to-ductile and ductile-to-brittle transition in inorganic semiconductors

Wang

Goddard

2019

Phys. Rev. B

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“…ZnS(C) has the least dislocation density while ZnS(A) has the highest value. It can be inferred from the values of the dislocation densities of the various samples that the plastic deformation ability observed in ZnS as reported by Masaya et al [35] is least in ZnS(C) and greatest in ZnS(A). By implication, materials made from ZnS (C) may withstand extended stress and undergo longer periods before becoming plastic.…”

Section: X-ray Diffraction Analysis Of Zns Samplesmentioning

confidence: 55%

Tuning the Properties of ZnS1-x Nanoparticles by Controlling Reaction Conditions

Olumurewa

2022

Preprint

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In this work, a modified synthesis method was deployed to obtain nanocrystalline zinc sulfide from zinc acetate. By utilizing the hydrothermal and sol gel method, the influence of; reaction time, solvent and temperature control was used to tune the properties of zinc sulfide. Our results showed that ZnS obtained by sol gel in water + hydrothermal (ZnS (A)) typified formation of increased sulfur vacancies while an increase in reaction time resulted in decreased sulfur vacancies. The introduction of chemical defects in sol gel in methanol + KOH obtained ZnS resulted in lower grain size. We observed that crystallinity improved with increased reaction time and the introduction of KOH and methanol as solvent could shorten the reaction time required for improved crystalline property. Our result showed that reaction time influenced the dislocation density of the material to a greater extent than type of solvent used. The crystallite size estimated by Scherer formula was between the range 2.50–4.91 nm while the band gap energy of the ZnS samples were calculated in the range 3.8 eV- 4.6 eV. Utilizing this novel synthesis method can stimulate new directions in synthesizing ZnS crystals with options of choosing appropriate method for specific applications depending on properties to be traded off.

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“…ZnS(C) has the least dislocation density while ZnS(A) has the highest value. It can be inferred from the values of the dislocation densities and the lattice strain of the various samples that the plastic deformation ability observed in ZnS as reported by Ukita et al [39] is least in ZnS(C) and greatest in ZnS(A). By implication, materials made from ZnS (C) may withstand extended stress and undergo longer periods before becoming plastic.…”

Section: X-ray Diffraction Analysis Of Zns Samplesmentioning

confidence: 65%

Tuning the Properties of ZnxS1-x Nanoparticles by Controlling Reaction Conditions

Olumurewa

2022

Preprint

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In this work, a modified synthesis method was deployed to obtain nanocrystalline zinc sulfide from zinc acetate. By utilizing the hydrothermal and sol gel method, the influence of: reaction time, solvent and temperature control were used to tune the properties of zinc sulfide. Our results showed that ZnS(B) (which was obtained by sol gel in water + hydrothermal) typified formation of increased sulfur vacancies while an increase in reaction time resulted in decreased sulfur vacancies. The introduction of chemical defects in ZnS(A) (which was obtained by sol gel in methanol + KOH) resulted in lower crystallite size. We observed that crystallinity improved with increased reaction time and utilization of water as solvent improved the crystallinity of the material as confirmed in ZnS(C) and ZnS(B). Furthermore, our result showed that reaction time influenced dislocation density of the material to a greater extent than type of solvent used. The crystallite size estimated by Scherer formula was in the range 1.35 nm – 18.64 nm while the band gap energy of the ZnS samples were calculated in the range 3.8 eV- 4.6 eV. Utilizing these novel syntheses methods can stimulate new directions in synthesizing ZnS crystals with options of choosing appropriate method for specific applications depending on properties to be traded off.

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Theoretical Calculations of Characters and Stability of Glide Dislocations in Zinc Sulfide

Cited by 10 publications

References 30 publications

Light irradiation induced brittle-to-ductile and ductile-to-brittle transition in inorganic semiconductors

Light irradiation induced brittle-to-ductile and ductile-to-brittle transition in inorganic semiconductors

Tuning the Properties of ZnS1-x Nanoparticles by Controlling Reaction Conditions

Tuning the Properties of ZnxS1-x Nanoparticles by Controlling Reaction Conditions

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