Thermoelectric and Piezoelectric Properties in Half-Heusler Compounds TaXSn (X = Co, Rh and Ir) Based on Ab Initio Calculations

Almaghbash, Z. A. A. R.; Arbouche, O.; Dahani, A.; Cherifi, Abdelhamid; Belabbas, M.; Zenati, A.; Mebarki, H.; Hussain, Athar

doi:10.1007/s10765-020-02755-z

Cited by 26 publications

(3 citation statements)

References 45 publications

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“…As seen in Figure 4.26 (a), close to EF, the Seebeck coefficient shows a downward trend as the temperature increases. Maximum values of S occur at -0.06 eV (n-type)and 0.05 eV (p-type), in agreement with result obtained previously[144]. As observed in Fig.4.26 (b), electrical conductivity increases when a substantial carrier concentration is considered, i.e., for EF-μ < -0.5 (n-type) and Ef -μ > 0.5 (p-type), although the Seebeck coefficient decreases under these conditions.…”

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confidence: 92%

Design of Heusler alloys using Co-VB-Sn (VB = V, Nb, Ta) atoms within ab initio calculations for thermoelectric applications

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Environmentally friendly energetic matrices are essential for sustainable human development. In this perspective, Heusler alloys have shown to be promising materials for thermoelectric applications. This work presents a theoretical study of Co-VB-Sn (VB = V, Nb, Ta) Heusler alloys within the GGA-PBE and hybrid (HSE06) approaches. The cubic (C1b) CoVSn, CoNbSn and CoTaSn Half-Heusler compounds exhibit semiconductor characteristics and a bandgap of 1.33eV, 1.50eV and 1.18 eV, respectively, when Co occupies the Wyckoff 4c site. The cubic (L21) Co2VSn, Co2NbSn and Co2TaSn Full-Heusler are half-metallic compounds with a bandgap of 1.26eV, 0.86eV and1.36 eV. All the systems present a total magnetic moment in agreement with the Slater-Pauling rule. The chemical bonds analyses indicate covalent-polar bonds in the studied alloys. High effective mass was found to semiconductors structures, an excellent result in relation to application as thermoelectric. Using Wannier functions, and based in experimental data present in the literature it was studied the thermoelectric parameters for the CoTaSn alloy. Keywords: Heusler alloys. Co-VB-Sn. Thermoelectric materials. DFT. Effective mass.

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confidence: 92%

Design of Heusler alloys using Co-VB-Sn (VB = V, Nb, Ta) atoms within ab initio calculations for thermoelectric applications

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“…These compounds are semiconductors with attractive practical applications in energy‐harvesting technology, with a high (ZT) of 0.89 and 0.25, respectively, at room temperature. [ 17 ] Chibani et al., studied the first‐principles investigation of structural, mechanical, electronic, and thermoelectric properties of Half‐Heusler compounds RuVX (XAs, P, and Sb). The values of Seebeck coefficient of RuVAs and RuVSb compounds are greater than RuVP at the same temperature for both p‐type and n‐type doping.…”

Section: Introductionmentioning

confidence: 99%

First Principle Investigations on Structural, Mechanical, Electronic, And Thermoelectric Properties of XCoP (XTi, Zr, Hf) Half Heusler Alloys for Energy Recovery Application

Klinton Brito,

Shobana Priyanka,

Srinivasan

et al. 2023

Cryst. Res. Technol.

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XCoP (XTi, Zr, Hf) half Heusler alloys are investigated through density functional theory in stable non‐magnetic phase. The exchange‐correlation functional Generalized Gradient Approximation (GGA) is used to study these alloys. The equilibrium lattice constants and corresponding ground state energies of the studied alloys are calculated in stable γ‐phase. All these three reported alloys exhibit semiconducting behavior with corresponding bandgap values of 1.40, 1.29, and 1.38 eV for TiCoP, ZrCoP, and HfCoP, respectively. The studied alloys are mechanically stable and ductile in nature. The obtained thermoelectric figure of merit for p‐type TiCoP, ZrCoP and HfCoP are 0.5, 0.6, and 0.7 at 1200 K. Similarly, the figure of merit obtained for n‐type TiCoP, ZrCoP, HfCoP are 0.54, 0.37, and 0.31, respectively, at the same temperature. The investigated favorable transport properties of these alloys show that they are the potential candidates for waste heat energy harvesting application.

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“…Among all TE materials, Half-Heusler (HH) compounds are excellent candidates for TE applications, such as spintronics [14], thermoelectric [15], optoelectronic [16], piezoelectric [17], shape memory alloys [18], and solar cell applications [19]. HH compounds have been intensively investigating since their discovery in 1903 by Friedrich Heusler [20] for their promising characteristics, such as thermoelectricity [15], high thermoelectric power factor σS [21], tunable band gap [22], magnetism [23], durable mechanical properties [24], semi-metallicity [25], notable thermal stabilities [26], etc.…”

Section: Introductionmentioning

confidence: 99%

Thermoelectric Properties Investigation of Ni/Co Doped ZrCoBi Half-Heusler Alloy

Al-Elaimi

2023

East Eur. J. Phys.

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Half-Heusler (HH) thermoelectric (TE) composites have been extensively inspected due to their excellent TE properties in the medium- to high-temperature range. First-principle calculations make it easier to discover or improve more HH compounds. This article presents an ab initio theoretical evaluation of TE properties of Half-Heusler alloy, when doped with Nickel (Ni), using FP-LAPW and the semi classic Boltzmann theory. Thermoelectric parameters were calculated using BoltzTraP code, like Seebeck coefficient ( ), electrical conductivity to relaxation time ratio ( ), electronic thermal conductivity to relaxation time ratio ( ), thermoelectric power factor to relaxation time ratio ( ), and the dimensionless figure-of-merit ( ) in a temperature range of . Calculated Seebeck coefficient reveals that the studied alloys show a tendency to conduct as p-type with balanced TE performance between both charge carriers (holes and electrons). A high electronic thermal conductivity value is found, which predicts a potential use in heat sink applications for the investigated alloys. Obtained results, such as a high thermoelectric power factor and , postulate that alloys could have potential thermoelectric applications.

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Thermoelectric and Piezoelectric Properties in Half-Heusler Compounds TaXSn (X = Co, Rh and Ir) Based on Ab Initio Calculations

Cited by 26 publications

References 45 publications

Design of Heusler alloys using Co-VB-Sn (VB = V, Nb, Ta) atoms within ab initio calculations for thermoelectric applications

Design of Heusler alloys using Co-VB-Sn (VB = V, Nb, Ta) atoms within ab initio calculations for thermoelectric applications

First Principle Investigations on Structural, Mechanical, Electronic, And Thermoelectric Properties of XCoP (XTi, Zr, Hf) Half Heusler Alloys for Energy Recovery Application

Thermoelectric Properties Investigation of Ni/Co Doped ZrCoBi Half-Heusler Alloy

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