Electronic structure and thermoelectric properties of HfRhZ(Z = As, Sb and Bi) half-Heusler compounds

Bamgbose, M.K.

doi:10.1007/s00339-020-03691-3

Cited by 11 publications

(4 citation statements)

References 48 publications

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“…Among the novel hH systems regarded in this work, TaFeAs is the most promising TE material. Other hH arsenides were recently predicted to show interesting properties [79][80][81][82]. Interestingly, the band gaps of materials selected here are not optimal according to the '10k B T rule' [83].…”

Section: =7mentioning

confidence: 86%

High-Throughput Exploration of Half-Heusler Phases for Thermoelectric Applications

Bilińska,

Winiarski

2023

Crystals

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As a result of the high-throughput ab initiocalculations, the set of 34 stable and novel half-Heusler phases was revealed. The electronic structure and the elastic, transport, and thermoelectric properties of these systems were carefully investigated, providing some promising candidates for thermoelectric materials. The complementary nature of the research is enhanced by the deformation potential theory applied for the relaxation time of carriers (for power factor, PF) and the Slack formula for the lattice thermal conductivity (for figure of merit, ZT). Moreover, two exchange-correlation parametrizations were used (GGA and MBJGGA), and a complete investigation was provided for both p- and n-type carriers. The distribution of the maximum PF and ZT for optimal doping at 300 K in all systems was disclosed. Some chemical trends in electronic and transport properties were discussed. The results suggest TaFeAs, TaFeSb, VFeAs, and TiRuAs as potentially valuable thermoelectric materials. TaFeAs revealed the highest values of both PF and ZT at 300 K (PFp = 1.67 mW/K2m, ZTp = 0.024, PFn = 2.01 mW/K2m, and ZTp = 0.025). The findings presented in this work encourage further studies on the novel phases, TaFeAs in particular.

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Section: =7mentioning

confidence: 86%

High-Throughput Exploration of Half-Heusler Phases for Thermoelectric Applications

Bilińska,

Winiarski

2023

Crystals

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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. HH compounds typically exhibit a valence electron count (VEC) of 18 per unit cell and have cubic MgAgAs structure (F4 3m).…”

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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“…These studies enable us to identify the various fields in which they can be used. We have discovered that these materials have important properties that can be used in diverse technologies and industrial domains as in: optics, semiconductor, spintronic applications, solar cells, optoelectronic devices and thermoelectrics [1][2][3][4][5][6][7]. Half Heusler materials are an interesting category of ternary intermetallic materials having a general formula XYZ.…”

Section: Introductionmentioning

confidence: 99%

First principle investigation of physical properties of MNiBi: (M = Sc, Y) half-Heusler compounds

Djamel-Eddine

BENCHERIF²,

BENSAID³

2022

Rev. Mex. Fís.

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We have investigated the half Heusler compounds MNiBi (M=Sc, Y), using the framework of density functional theory DFT within the full potential linearized augmented plane wave (FP-LAPW) method and studied the structural, electronic, optical and elastic properties. The structural properties are predicted using the Generalized Gradient Approximation GGA and Local Density Approximation LDA, the calculations reveal that Lattice constants and other structural parameter are better matched in GGA approximation with experimental and theoretical result than LDA approximation. The calculated band structure and the density of states (DOS) with GGA, LDA and Tran and Blaha modified Becke-Johnson (TB-mBJ) exchange-correlation potentials, indicates a semiconducting nature with indirect narrow band gaps for both compounds ScNiBi and YNiBi, it shown from result that using (TB-mBJ) functionals is much more successful than the LDA and GGA approach in estimating bandgaps for our half Heusler ScNiBi and YNiBi. Optical properties of the compounds under investigation are also reported in this paper, high absorptivity are observed in the visible and ultraviolet region. The bulk modulus, shear modulus, young’s modulus, and other elastic constants are computed to discuss their elastic properties.

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Electronic structure and thermoelectric properties of HfRhZ(Z = As, Sb and Bi) half-Heusler compounds

Cited by 11 publications

References 48 publications

High-Throughput Exploration of Half-Heusler Phases for Thermoelectric Applications

High-Throughput Exploration of Half-Heusler Phases for Thermoelectric Applications

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

First principle investigation of physical properties of MNiBi: (M = Sc, Y) half-Heusler compounds

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