First-principles investigation on the mechanical and electronic properties of novel Pb1−xCexY alloys (Y  =  S, Se, and Te): anab initiostudy

Zenasni, M.; Monir, Mohammed El Amine; Baltach, Hadj; Sun, Xiaowei; Varshney, Dinesh; Omran, S. Bin; Sehil, M.; Khenata, R.

doi:10.1088/2053-1591/aa8bc6

Cited by 2 publications

(1 citation statement)

References 53 publications

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“…The characterization results of the above microscopic regions indicate that the main mechanism for the MoTe 2 phase to improve the mechanical properties is the toughening from the second-phase particles and the dispersion strengthening effect. − The MoTe 2 second phase dissipates crack propagation energy and realizes particle bridging and crack deflection enhancement and toughening. , Simultaneously, it changes the large crack into microcracks, effectively preventing crack propagation along the grain boundary and the slip of the dislocation, thus enhancing the mechanical properties of the material. The improvement of mechanical properties will greatly promote the commercial application prospect for the PbTe system.…”

Section: Results and Discussionmentioning

confidence: 99%

Enhanced Mechanical Properties of Na_0.02Pb_0.98Te/MoTe₂ Thermoelectric Composites Through in-Situ-Formed MoTe₂

Zhu

Xie

Zhang

et al. 2019

ACS Appl. Mater. Interfaces

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Lead telluride (PbTe) is one of the best thermoelectric materials in the intermediate temperature range, which shows great potential for waste heat recycling. However, its low strength and high brittleness limit its largescale application because the thermoelectric device usually undergoes mechanical vibration, mechanical and/or thermal cycling, and thermal shock in service. In this study, the enhanced mechanical properties and thermoelectric properties of PbTe are realized simultaneously through introducing dispersive transition-metal dichalcogenide MoTe 2 (molybdenum telluride). The in-situformed MoTe 2 precipitations with a size in the range from 2 to 5 μm and the tight and smooth interface between the PbTe matrix and precipitates contribute to the obvious crack deflection, crack bridging, and pull-out of long grains, dissipating more energy during crack propagation and resulting in a tortuous propagation path. Because of the toughening and the dispersion strengthening effect, the compressive strength, bending strength, and fracture toughness of the sample with a composite amount of 1% are 109 MPa and 50 MPa and 0.65 MPa•m 1/2 , respectively, which are increased by about 37, 117, and 67% compared to the Na 0.02 Pb 0.98 Te matrix. Additionally, the in situ MoTe 2 precipitates intensify the interface phonon scattering and thus decrease the lattice thermal conductivity. As a result, the Na 0.02 Pb 0.98 Te-1% MoTe 2 sample achieves a maximum ZT value of 1.46 at 700 K, which is 11% higher than that of Na 0.02 Pb 0.98 Te without any MoTe 2 nanoprecipitation.

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Section: Results and Discussionmentioning

confidence: 99%

Enhanced Mechanical Properties of Na_0.02Pb_0.98Te/MoTe₂ Thermoelectric Composites Through in-Situ-Formed MoTe₂

Zhu

Xie

Zhang

et al. 2019

ACS Appl. Mater. Interfaces

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Insight into the topological phase and elastic properties of halide perovskites CsSnX3 (X = l, Br, Cl) under hydrostatic pressures

Yalameha

Saeidi

Nourbakhsh

et al. 2020

Journal of Applied Physics

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Topological materials are considered as a novel quantum state of matter, which can be characterized by symmetry-protected Dirac interfacial states, and exhibit an exotic phenomenon when combined with the other phases. The topological phase in the perovskite structures is important since it can provide various heterostructure interfaces with multifunctional properties. Alpha-(α-) phase cesium-based halide perovskites CsSnX3 (X = I, Br, Cl) can be considered as a promising candidate for topological semiconductors under hydrostatic pressures. The narrow bandgap of these compounds (≤1.83 eV) has made them interesting materials for the electronic, optoelectronic, and photovoltaic applications. In the current research, we systematically carry out first-principles density functional theory (DFT) to study the effects of hydrostatic pressure on the electronic structure of CsSnX3 (X = I, Br, Cl) compounds. The topological phase of these compositions is investigated using the Fu–Kane and Wilson loop methods in order to identify the Z2 topological invariants for each structure. The topological surface states (TSSs) of the (001) plane of these compounds are investigated using the semi-infinite Green's function. These TSSs guarantee the nontrivial nature of CsSnX3 compounds under pressure. With respect to the engineering applications, three important mechanical properties of these compounds including elastic anisotropy, ductility, and hardness are also investigated.

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First-principles investigation on the mechanical and electronic properties of novel Pb_1−xCe_xY alloys (Y = S, Se, and Te): anab initiostudy

Cited by 2 publications

References 53 publications

Enhanced Mechanical Properties of Na_0.02Pb_0.98Te/MoTe₂ Thermoelectric Composites Through in-Situ-Formed MoTe₂

Enhanced Mechanical Properties of Na_0.02Pb_0.98Te/MoTe₂ Thermoelectric Composites Through in-Situ-Formed MoTe₂

Insight into the topological phase and elastic properties of halide perovskites CsSnX3 (X = l, Br, Cl) under hydrostatic pressures

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First-principles investigation on the mechanical and electronic properties of novel Pb1−xCexY alloys (Y = S, Se, and Te): anab initiostudy

Cited by 2 publications

References 53 publications

Enhanced Mechanical Properties of Na0.02Pb0.98Te/MoTe2 Thermoelectric Composites Through in-Situ-Formed MoTe2

Enhanced Mechanical Properties of Na0.02Pb0.98Te/MoTe2 Thermoelectric Composites Through in-Situ-Formed MoTe2

Insight into the topological phase and elastic properties of halide perovskites CsSnX3 (X = l, Br, Cl) under hydrostatic pressures

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First-principles investigation on the mechanical and electronic properties of novel Pb_1−xCe_xY alloys (Y = S, Se, and Te): anab initiostudy

Enhanced Mechanical Properties of Na_0.02Pb_0.98Te/MoTe₂ Thermoelectric Composites Through in-Situ-Formed MoTe₂

Enhanced Mechanical Properties of Na_0.02Pb_0.98Te/MoTe₂ Thermoelectric Composites Through in-Situ-Formed MoTe₂