First-Principles Investigation of the Effect  of M-Doped (M = Zr, Hf) TiCoSb  Half-Heusler Thermoelectric Material

Sun, Gaili; Li, Yuanyuan; Zhao, Xinxin; Mi, Yiming; Wang, Lili

doi:10.4236/msce.2015.312012

Cited by 6 publications

(5 citation statements)

References 33 publications

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“…Our optimized lattice parameter for TiCoSb is a = 5.855 Å, which is only 0.48% smaller than the experimental value of 5.883 Å . These calculated values are in good agreement with the previously published theoretical value of 9.14 Å for CoSb 3 and 5.89 Å for TiCoSb. − …”

Section: Methodssupporting

confidence: 89%

Structure and Failure Mechanism of the Thermoelectric CoSb₃/TiCoSb Interface

Hao

Aydemir

et al. 2016

ACS Appl. Mater. Interfaces

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Abstract:The brittle behavior and low strength of CoSb 3 /TiCoSb interface are serious issues concerning the engineering applications of CoSb 3 based or CoSb 3 /TiCoSb segmented thermoelectric devices. To illustrate the failure mechanism of the CoSb 3 /TiCoSb interface, we apply density functional theory to investigate the interfacial behavior and examine the response during tensile deformations. We find that both CoSb 3 (100)/TiCoSb(111) and CoSb 3 (100)/TiCoSb(110) are energetically favorable interfacial structures. Failure of the CoSb 3 /TiCoSb interface occurs in CoSb 3 since the structural stiffness of CoSb 3 is much weaker than that of TiCoSb. This failure within CoSb 3 can be explained through the softening of the Sb−Sb bond along with the cleavage of the Co−Sb bond in the interface. The failure mechanism the CoSb 3 /TiCoSb interface is similar to that of bulk CoSb 3 , but the ideal tensile strength and failure strain of the CoSb 3 /TiCoSb interface are much lower than those of bulk CoSb 3 . This can be attributed to the weakened stiffness of the Co−Sb framework due to structural rearrangement near the interfacial region.

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Section: Methodssupporting

confidence: 89%

Structure and Failure Mechanism of the Thermoelectric CoSb₃/TiCoSb Interface

Hao

Aydemir

et al. 2016

ACS Appl. Mater. Interfaces

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“…From the conduction spectra, we see that the threshold point occurs very close to 0 eV, indicating the narrow energy band gaps in the compounds. Therefore, the compounds are characterized as narrow band gap semiconductors which is evident from the band structure plots of the compounds reported earlier [11, 35, 36]. High peaks are observed both in the infrared as well as in the visible region of both the conduction and absorption spectrum.…”

Section: Resultsmentioning

confidence: 59%

A theoretical analysis of elastic and optical properties of half Heusler MCoSb (M=Ti, Zr and Hf)

Joshi

Hnamte

et al. 2019

Heliyon

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Ab initio calculation of the Elastic and Optical properties of cubic half-Heusler compounds MCoSb (M = Ti, Zr and Hf) are reported using the FP-LAPW approach of the Density Functional Theory. Generalized Gradient Approximation was used as the exchange and correlation potential for investigating these properties. It was found that the Bulk modulus decreases with the increase in temperature and increases with the increase in pressure for all of the three Heusler compounds under study. The Debye's temperature along with compressional, Shear and average elastic wave velocities has also been calculated. The elastic results are compared with the available theoretical and experimental works. The optical investigation of the compounds shows high reflectivity at the infrared region of the photon energy. The imaginary part of the dielectric function reveled the optically non-metallic behavior of the MCoSb compounds, with optical band gap being around 1 eV.

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“…The high symmetry k -points for band structure and phonon dispersion curves were generated by the AFLOW package . Grimme’s DFT-D3 van der Waals corrections with Becke–Jonson damping , was employed. The phonon spectrum was calculated by the DFPT method implemented in the Phonopy program .…”

Section: Materials and Methodsmentioning

confidence: 99%

“…Grimme’s DFT-D3 van der Waals corrections with Becke–Jonson damping , was employed. The phonon spectrum was calculated by the DFPT method implemented in the Phonopy program . Also, the crystal structures were visualized by the VESTA package …”

Section: Materials and Methodsmentioning

confidence: 99%

Scalable Production of Freestanding Few-Layer β₁₂-Borophene Single Crystalline Sheets as Efficient Electrocatalysts for Lithium–Sulfur Batteries

et al. 2021

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Two-dimensional (2D) borophene has attracted tremendous interest due to its fascinating properties, which have potential applications in catalysts, energy storage devices, and high-speed transistors. In the past few years, borophene was theoretically predicted as an ideal electrode material for lithium− sulfur (Li−S) batteries because of its low-density, metallic conductivity, high Li-ion surface mobility, and strong interface bonding energy to polysulfide. But until now, borophene-based Li−S batteries have not yet been achieved in experiments due to the absence of a large-scale synthetic method of freestanding borophene nanostructures with a high enough structural stability, conductivity, and uniformity. Herein, we developed a lowtemperature liquid exfoliation (LTLE) method to synthesize freestanding few-layer β 12 -borophene single-crystalline sheets with a P m 6 2 ̅ symmetry in tens of milligrams. The as-synthesized 2D sheets were used as the polysulfide immobilizers and electrocatalysts of Li−S batteries. The resulting borophene-based Li− S battery delivered an extralarge areal capacity of 5.2 mAh cm −2 at a high sulfur loading of 7.8 mg cm −2 , an excellent rate performance of 8 C (@721 mAh g −1 ), and an ultralow capacity fading rate of 0.039% in 1000 cycles, outperforming commercial Li-ion batteries and many other 2D material-based Li−S batteries. Based on the density functional theory model, the excellent electrochemical performances of the borophene-based Li−S batteries should originate from the enormous enhancement of β 12 -borophene sheets for both the surface migration of the Li-ions and the adsorption energy of Li 2 S n clusters. Our results thus demonstrate a great potential for scalable production of freestanding β 12 -borophene single-crystalline sheets in future high-performance Li−S batteries.

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First-Principles Investigation of the Effect of M-Doped (M = Zr, Hf) TiCoSb Half-Heusler Thermoelectric Material

Cited by 6 publications

References 33 publications

Structure and Failure Mechanism of the Thermoelectric CoSb₃/TiCoSb Interface

Structure and Failure Mechanism of the Thermoelectric CoSb₃/TiCoSb Interface

A theoretical analysis of elastic and optical properties of half Heusler MCoSb (M=Ti, Zr and Hf)

Scalable Production of Freestanding Few-Layer β₁₂-Borophene Single Crystalline Sheets as Efficient Electrocatalysts for Lithium–Sulfur Batteries

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First-Principles Investigation of the Effect of M-Doped (M = Zr, Hf) TiCoSb Half-Heusler Thermoelectric Material

Cited by 6 publications

References 33 publications

Structure and Failure Mechanism of the Thermoelectric CoSb3/TiCoSb Interface

Structure and Failure Mechanism of the Thermoelectric CoSb3/TiCoSb Interface

A theoretical analysis of elastic and optical properties of half Heusler MCoSb (M=Ti, Zr and Hf)

Scalable Production of Freestanding Few-Layer β12-Borophene Single Crystalline Sheets as Efficient Electrocatalysts for Lithium–Sulfur Batteries

Contact Info

Product

Resources

About

Structure and Failure Mechanism of the Thermoelectric CoSb₃/TiCoSb Interface

Structure and Failure Mechanism of the Thermoelectric CoSb₃/TiCoSb Interface

Scalable Production of Freestanding Few-Layer β₁₂-Borophene Single Crystalline Sheets as Efficient Electrocatalysts for Lithium–Sulfur Batteries