First-principles calculations on slip system activation in the rock salt structure: electronic origin of ductility in silver chloride

Nakamura, Atsutomo; Ukita, Masaya; Shimoda, Naofumi; Furushima, Yuho; Toyoura, Kazuaki; Matsunaga, Katsuyuki

doi:10.1080/14786435.2017.1294270

Cited by 16 publications

(15 citation statements)

References 19 publications

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“…1(b))into two successive partials symmetry equivalent to the 1 6 ⁄ 〈112 % 〉 3 (blue and yellow arrows in Fig. 1(b)), which is in good agreement with previous work [22,25,33]. The displaced ZnS structures corresponding to USF and UST are illustrated in Figs.…”

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confidence: 91%

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: 91%

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

Wang

Goddard

2019

Phys. Rev. B

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“…In this case, no vacuum layer was involved in the supercells, because the polar surfaces of the atomic slabs may induce spurious electric-dipole interactions normal to the slab surfaces. It is noted that, when three slabs are relatively displaced by a same amount toward three different <101 0> directions, three stacking faults then produced in the supercells are equivalent to one another [24,25]. Brillion zone integration was performed with an 8 × 8 × 1 k-point mesh for the stacking faults on (0001).…”

Section: Resultsmentioning

confidence: 99%

Structure of the Basal Edge Dislocation in ZnO

et al. 2018

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Basal dislocations having a Burgers vector of 1/3<2110> in zinc oxide (ZnO) with the wurtzite structure are known to strongly affect physical properties in bulk. However, the core structure of the basal dislocation remains unclear. In the present study, ZnO bicrystals with a {2110}/<0110> 2 • low-angle tilt grain boundary were fabricated by diffusion bonding. The resultant dislocation core structure was observed by using scanning transmission electron microscopy (STEM) at an atomic resolution. It was found that a basal edge dislocation in α-type is dissociated into two partial dislocations on the (0001) plane with a separation distance of 1.5 nm, indicating the glide dissociation. The Burgers vectors of the two partial dislocations were 1/3<1100> and 1/3<1010>, and the stacking fault between the two partials on the (0001) plane has a formation energy of 0.14 J/m 2. Although the bicrystals have a boundary plane of {2110}, the boundary basal dislocations do not exhibit dissociation along the boundary plane, but along the (0001) plane perpendicular to the boundary plane. From DFT calculations, the stacking fault on the (0001) plane was found to be much more stable than that on {2110}. Such an extremely low energy of the (0001) stacking fault can realize transverse dissociation of the basal dislocation of ZnO.

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“…The reason for the different plastic behaviors between NaCl and AgCl was further attributed to their fundamental differences in electronic structures (Figure 3). The calculations [34] show that the smaller band gap and larger atomic-orbital overlap (Ag-5s and Cl-3p) contribute to a weak ionic bonding in AgCl. Crystal Orbital Hamilton population (COHP) analysis shows that the energies of initial Ag-Cl bonds gradually decrease as slipping proceeds.…”

Section: Plastic Ionic Inorganic Materialsmentioning

confidence: 91%

“…First-principle calculations have been performed to compare the plasticity between AgCl and NaCl [34]. The generalized stacking fault energy (GSFE) and the double of the surface energy 2γ s were used as slipping barrier energy and cleavage energy, respectively.…”

Section: Plastic Ionic Inorganic Materialsmentioning

confidence: 99%

Plastic Inorganic Semiconductors for Flexible Electronics

Wei¹,

Chen²,

Shi³

et al. 2020

Hybrid Nanomaterials - Flexible Electronics Materials

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Featured with bendability and deformability, smartness and lightness, flexible materials and devices have wide applications in electronics, optoelectronics, and energy utilization. The key for flexible electronics is the integration of flexibility and decent electrical performance of semiconductors. It has long been realized that high-performance inorganic semiconductors are brittle, and the thinning-downinduced flexibility does not change the intrinsic brittleness. This inconvenient fact severely restricts the fabrication and service of inorganic semiconductors in flexible and deformable electronics. By contrast, flexible and soft polymers can be readily deformed but behave poorly in terms of electrical properties. Recently, Ag 2 S was discovered as the room-temperature ductile inorganic semiconductor. The intrinsic flexibility and plasticity of Ag 2 S are attributed to multicentered chemical bonding and solid linkage among easy slip planes. Furthermore, the electrical and thermoelectric properties of Ag 2 S can be readily optimized by Se/Te alloying while the ductility is maintained, giving birth to a high-efficiency full inorganic flexible thermoelectric device. This chapter briefly reviews this big discovery, relevant backgrounds, and research advances and tries to demonstrate a clear structure-performance correlation between crystal structure/chemical bonding and mechanical/electrical properties.2 not change the intrinsic brittleness and rigidity [17][18] of the inorganic semiconductors, which are constituted mainly by covalent or ion-covalent bonding [19].Regarding this issue, another important mechanical property, plasticity, should be considered. As a matter of fact, however, plasticity is a long-sought target for inorganic materials, e.g., ceramics [20]. On the one hand, plasticity means machinability, that is, plastic ceramics can be mechanically deformed and processed just like metals do. On the other hand, plastic deformation can prevent the sudden, catastrophic, brittle fracture, which is essential to not only structural materials but also functional materials. Hence, the discovery of the room-temperature plastic inorganic semiconductor Ag 2 S [21] and the fabrication of full-inorganic Ag 2 S-based thermoelectric (TE) power generation modules [22] are ground breaking, opening a new avenue toward next-generation flexible electronics.This chapter will provide an in-time overview for the newly discovered plastic/ flexible inorganic semiconductors. We shall first clarify the concept of flexibility and then illustrate the intrinsic plasticity for metals and brittleness for inorganic materials. Then, we will mention the special plasticity and the chemical bonding origins in a few ionic crystals such as AgCl. After that, we will systematically review the extraordinary mechanical properties of Ag 2 S and fully flexible thermoelectric devices. Finally, the prospect and challenge for plastic inorganic semiconductors as flexible electronic materials will be discussed. a plastic material gains intrinsic flexibil...

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First-principles calculations on slip system activation in the rock salt structure: electronic origin of ductility in silver chloride

Cited by 16 publications

References 19 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

Structure of the Basal Edge Dislocation in ZnO

Plastic Inorganic Semiconductors for Flexible Electronics

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