Transport and thermoelectric properties of Hf-doped FeVSb half-Heusler alloys

El-Khouly, A.; Novitskii, Andrei; Adam, A.M.; Седегов, А. С.; Kalugina, A.; Pankratova, Daria; Karpenkov, D.; Khovaylo, Vladimir

doi:10.1016/j.jallcom.2019.153413

Cited by 38 publications

(15 citation statements)

References 42 publications

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“…Our calculations give a good result to show that FeVSb is an n-type thermoelectric material even for high-temperature regime. Our results are also in agreement with the experimental report that give the Seebeck coefficient value of around -100 µV/K in the temperature range of 300 -600 K [23]. Despite our results have different Seebeck coefficient values, we have been successful to capture the main features of the FeVSb as n-type thermoelectric material signed by the negative Seebeck coefficient values.…”

Section: Seebeck Coefficient and Figure Of Meritsupporting

confidence: 92%

Spin-Orbit Effect on Thermal Properties of Half-Heusler Alloy FeVSb

Azhar

2021

J. Fis. dan Apl.

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FeVSb, a family of Half-Heusler alloy, is categorized as an n-type semiconductor which has a high figure of merit that makes this material to be one of the promising candidates for a thermoelectric device. In FeVSb, Fe and V atoms which have d-orbitals can be considered to have spin-orbit interaction that can affect the electronic structure and thermal properties of this material. In order to investigate how strong the spin-orbit interaction affect this material, we do the first-principles study by implementing the spin-orbit interaction to investigate the change of the band structure and thermal properties of FeVSb. Our results show that the spinorbit interaction affects the band structure of the material indicated by the energy splitting in the electronic structure which increase the Seebeck coefficient, electrical conductivity, and thermal conductivity but slightly reduce the figure of merit values of FeVSb.

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Section: Seebeck Coefficient and Figure Of Meritsupporting

confidence: 92%

Spin-Orbit Effect on Thermal Properties of Half-Heusler Alloy FeVSb

Azhar

2021

J. Fis. dan Apl.

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“…The positive values of Seebeck coefficient confirm that the ZrCoBi 0.75 Z 0.25 (Z = P, As, Sb) are p-type semiconductors. The obtained values of S around room temperature are larger to those reported by several doped and undoped HH compounds such TiCoSn x Sb 1-x [28], FeV 1-x Hf x Sb [29], PdZrGe [30] ScRhTe [31]. Our compounds are good thermoelectric materials (TM), because according to J.W.…”

Section: Thermoelectric Propertiesmentioning

confidence: 50%

Investigation on Electronic and Thermoelectric Properties of (P, As, Sb) Doped ZrCoBi

Djelti

Anissa

Bestani

2021

EEJP

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Since the last decade, the half-Heusler (HH) compounds have taken an important place in the field of the condensed matter physics research. The multiplicity of substitutions of transition elements at the crystallographic sites X, Y and (III-V) elements at the Z sites, gives to the HH alloys a multitudes of remarkable properties. In the present study, we examined the structural, electronic and thermoelectric properties of ZrCoBi0.75Z0.25 (Z = P, As, Sb) using density functional theory (DFT). The computations have been done parallel to the full potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2k code. The thermoelectrically properties were predicted via the semi-classical Boltzmann transport theory, as performed in Boltztrap code. The obtained results for the band structure and densities of states confirm the semiconductor (SC) nature of the three compounds with an indirect band gap, which is around 1eV. The main thermoelectric parameters such as Seebeck coefficient, thermal conductivity, electrical conductivity and figure of merit were estimated for temperatures ranging from zero to 1200K. The positive values of Seebeck coefficient (S) confirm that the ZrCoBi0.75Z0.25 (x = 0 and 0.25) are a p-type SC. At the ambient temperature, ZrCoBi0.75P0.25 exhibit the large S value of 289 µV/K, which constitutes an improvement of 22% than the undoped ZrCoBi, and show also a reduction of 54% in thermal conductivity (κ/τ). The undoped ZrCoBi has the lowest ZT value at all temperatures and by substituting bismuth atom by one of the sp elements (P, As, Sb), a simultaneous improvement in κ/τ and S have led to maximum figure of merit (ZT) values of about 0.84 obtained at 1200 K for the three-doped compounds.

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“…In recent years, a successful strategy that is being used to decrease thermal conductivity without adversely affecting the other properties in various thermoelectric materials is nanostructuring and/or doping 1,4,9,10,14,[17][18][19] . The technique of Mechanical Alloying (MA) has been used extensively to synthesize high-entropy alloys, amorphous alloys, supersaturated solid solutions and nanostructured materials 20 .…”

Section: Introductionmentioning

confidence: 99%

Combined Experimental and First Principles Study on Nanostructured NbFeSb Half-Heusler Alloy Synthesized by Mechanical Alloying

et al. 2023

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The Half-Heusler semiconductor alloys can be used efficiently as thermoelectric materials to transform the waste heat into useful electrical energy. The low-cost and large-scale production of suitable half-Heusler alloys are important in the present context. In this work, a nanostructured half-Heusler NbFeSb alloy is obtained by mechanical alloying with 15h of milling. The structural parameters of the sample are investigated by powder X-ray diffraction followed by Rietveld refinement. Differential scanning calorimetry indicates that the NbFeSb phase is stable up to about 420 K. The electrical resistivity is obtained as a function of temperature. A band gap of 0.37(3) eV is obtained from UV-Vis measurements. Density functional theory calculation shows an indirect band gap of 0.52 eV. Analyses of the obtained data indicate that structural defects and nanometric crystallites sizes present in the nanostructured NbFeSb produced by mechanical alloying do not degrade the electrical and optical properties of the compound.

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Transport and thermoelectric properties of Hf-doped FeVSb half-Heusler alloys

Cited by 38 publications

References 42 publications

Spin-Orbit Effect on Thermal Properties of Half-Heusler Alloy FeVSb

Spin-Orbit Effect on Thermal Properties of Half-Heusler Alloy FeVSb

Investigation on Electronic and Thermoelectric Properties of (P, As, Sb) Doped ZrCoBi

Combined Experimental and First Principles Study on Nanostructured NbFeSb Half-Heusler Alloy Synthesized by Mechanical Alloying

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