First principles study of the structural, mechanical, phonon, optical, and thermodynamic properties of half-Heusler (HH) compound NbFeSb

Çoban, Cansu; Çolakoğlu, Kemal; Çiftçi, Y.Ö.

doi:10.1088/0031-8949/90/9/095701

Cited by 18 publications

(16 citation statements)

References 46 publications

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“…Due to the weak intensity, the assignment of the small peak is not shown. The general features of the obtained phonon spectra are consistent with the previous theoretical calculations of phonon dispersion 37,42 and experiments. 41,43 The low frequency peak at about 30.0 cm À1 is unexpected.…”

Section: Resultssupporting

confidence: 90%

“…This fitting yields B 0 ¼ 163:30 + 10:67 GPa with B 0 0 ¼ 5:19 + 0:78 and V 0 ¼ 210:34 + 0:34 Å 3 . These results are comparable to those obtained from theoretical calculations for undoped FeNbSb (163.2 GPa 36 and 163 GPa 37 ) and other HH compounds, such as 170 GPa for RuNbSb. 38 The robust stability of the lattice structure is important for maintaining the enhanced thermoelectric performance at high pressures.…”

Section: Resultssupporting

confidence: 87%

“…Interestingly, the obtained γ is close to the calculated value of 1.71 for a HH compound ScRhTe. 44 To our knowledge, this is the first experimental data so far available for HH materials, 24,37,38,42,44 especially for highly efficient HH alloys. It should provide a direct measure of the quantitative understanding of the thermal conductivity behavior as well as the thermoelectric properties in this HH family.…”

Section: Resultsmentioning

confidence: 92%

“…However, the position of this peak agrees well with the calculated acoustic phonon mode of the Brillouin zone boundary acoustic branches. 37 Due to a disorder, the Raman selection rules are relaxed, which results in observation of an additional Raman band in the position corresponding to the maximum in density of the phonon states. This indicates the nano-crystalline feature of the synthesized samples.…”

Section: Resultsmentioning

confidence: 99%

“…Previous theoretical calculations on lattice dynamics also call for the experiments for the comparison. 24,37,38,42,44 Hereby, we give a direct measure of the Grüneisen parameters for the phonon modes from the obtained Raman spectra. The Grüneisen parameter describes the volume dependence of phonon frequency ω i , defined as…”

Section: Resultsmentioning

confidence: 99%

See 4 more Smart Citations

Mode Grüneisen parameters of an efficient thermoelectric half-Heusler

Pang

Chen

Cao

et al. 2018

Journal of Applied Physics

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Section: Resultssupporting

confidence: 90%

Section: Resultssupporting

confidence: 87%

Section: Resultsmentioning

confidence: 92%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

See 3 more Smart Citations

Mode Grüneisen parameters of an efficient thermoelectric half-Heusler

Pang

Chen

Cao

et al. 2018

Journal of Applied Physics

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Crystal Structure Induced Ultralow Lattice Thermal Conductivity in Thermoelectric Ag₉AlSe₆

Lin

Weiß

et al. 2018

Advanced Energy Materials

101

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κ = κ E + κ L ). However, S, ρ, and κ E are strongly coupled with each other, leading a net enhancement in zT to be difficult.Recently, band engineering approaches, such as band convergence [1,2] or nestification, [3] have been found to decouple these parameters at some degree for an enhancement in power factor by increasing band degeneracy (N v ). These have been demonstrated in various materials, such as PbTe, [1,4,5] SnTe, [6,7] GeTe, [8] Mg 2 Si, [9] half-Heusler, [10,11] Te, [3] and significant enhancements in zT have been achieved. Alternatively, reducing lattice thermal conductivity, the only one independent parameter determining the thermoelectric performance, has also found to be effective for enhancing zT. Successful approaches include nanostructuring, [12] rattling impurities, [13] lattice anharmonicity, [14,15] dislocations, [16] and point defects (substitutions, [17] vacancy, [18] and interstitials [7,19] ).In addition to advancing known thermoelectrics by the strategies mentioned above, numerous efforts have also been focused on exploration of new thermoelectric materials. These materials are typified by β-Zn 4 Sb 3 , [20] Cu 2 Se, [21] and Cu 2 S, [22] SnSe, [14] CsAg 5 Te 3 . [23] The commonness shared among these promising thermoelectrics is their inherently low lattice thermal conductivity, which can result from various mechanisms such as low sound velocity, [24] complex crystal structure, [20,25] liquid-like ions, [20,21,26,27] and lattice anharmonicity. [14] These works clearly indicate the importance of an intrinsically low lattice thermal conductivity for exploring new thermoelectrics.Lattice thermal conductivity (κ L ) is determined by phonon dispersion and the scattering of phonons. [28] As an inherent scattering for all crystalline solids, Umklapp processes usually dominate in the working temperature range of thermoelectrics. It is known that the strength of such a scattering, characterized by the Grüneisen parameter, does not vary by a factor of 3 for known materials. [29,30] This would lead a difference on κ L due to inherent Umklapp to be limited within an order of magnitude. However, known crystalline materials show intrinsic lattice thermal conductivities spanning within orders of magnitude. [31,32] This implies that the biggest availability for manipulating the lattice thermal conductivity relies on the phonon dispersion.Materials with simple crystal structures, such as pure elements, usually show extremely high inherent lattice thermal conductivity (≈3000 W m −1 K −1 at 300 K for diamond). [32] This is due to: (1) the Recent discoveries of novel thermoelectric materials largely rely on an intrinsic low lattice thermal conductivity. This results from various mechanisms including low sound velocity, complex crystal structure, liquid-like ions, and lattice anharmonicity. Here semiconducting Ag 9 AlSe 6 with many weakly bonded and highly disordered cations is shown to be a promising novel thermoelectric material, due to its ultralow lattice thermal conductivity (κ L ) of ≈0.3 W m ...

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First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds

Zerrouki

Rached

et al. 2020

Int J of Quantum Chemistry

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The aim of this work was to study by means of the full potential linear muffin‐tin orbital method within generalized gradient approximation (GGA) and GGA + U approach the various physical properties of the NbCoSn and NbFeSb half‐Heusler compounds. The equilibrium ground states properties were calculated and compared with available experimental and theoretical data. The elastic constants have been calculated, and revealed that our compounds are mechanically stable. The obtained elastic modulus divulged that our compounds are elastically anisotropic and categorizing them as brittle compounds. The GGA approach showed a semi‐conductor nature. However, the GGA + U approach showed a significant improvement over other theoretical work. We remarked from the band structures that the two materials showed a p‐type semiconductor, with relatively high power factors. Furthermore, the optical quantities are calculated and discussed in detail. Hence, by our findings, the studied compounds could be used for thermoelectric and optoelectronic applications.

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First principles study of the structural, mechanical, phonon, optical, and thermodynamic properties of half-Heusler (HH) compound NbFeSb

Cited by 18 publications

References 46 publications

Mode Grüneisen parameters of an efficient thermoelectric half-Heusler

Mode Grüneisen parameters of an efficient thermoelectric half-Heusler

Crystal Structure Induced Ultralow Lattice Thermal Conductivity in Thermoelectric Ag₉AlSe₆

First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds

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First principles study of the structural, mechanical, phonon, optical, and thermodynamic properties of half-Heusler (HH) compound NbFeSb

Cited by 18 publications

References 46 publications

Mode Grüneisen parameters of an efficient thermoelectric half-Heusler

Mode Grüneisen parameters of an efficient thermoelectric half-Heusler

Crystal Structure Induced Ultralow Lattice Thermal Conductivity in Thermoelectric Ag9AlSe6

First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds

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Crystal Structure Induced Ultralow Lattice Thermal Conductivity in Thermoelectric Ag₉AlSe₆