Effects of isotropic strain on the structure and transport properties of half-Heusler alloy BiBaK: a first-principles investigation

Wei, Junhong; Guo, Yongliang; Wang, Guangtao

doi:10.1039/d3ra07345a

RSC Adv.

2024

DOI: 10.1039/d3ra07345a

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Effects of isotropic strain on the structure and transport properties of half-Heusler alloy BiBaK: a first-principles investigation

Junhong Wei,

Yongliang Guo,

Guangtao Wang

Abstract: We systematically investigated the effects of tensile and compressive strains on the elastic properties, phonon dispersion relation, electronic structure, and transport properties of the half-Heusler compound BiBaK.

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2024

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Cited by 3 publications

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Impact of Lattice Strain on the Electronic and Thermoelectric Properties of CoAs₃ Skutterudite Material

Mahi,

Meghoufel,

Mostefa

et al. 2024

Physica Status Solidi (b)

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Using density functional theory (DFT) combined with semi‐classical Boltzmann transport theory, the electronic and thermoelectric properties of binary skutterudite CoAs3 material are investigated up to 30 GPa. Elastic properties calculations confirm the mechanical stability at 0 GPa and under varying hydrostatic pressures, with ductility influenced by pressure. To ensure dynamical stability, the phonon dispersion frequencies are computed at both 0 and 30 GPa. Electronic band structure calculations, using the GGA + TB‐mBJ approximation, indicate that CoAs3 initially exhibits a direct band gap at its equilibrium lattice constant, which shifts to become indirect under increasing pressure. To assess the impact of pressure on the thermoelectric properties of CoAs3, the Seebeck coefficient, thermal conductivities, and figure of merit (ZT) are calculated at pressures of 5, 10, 20, and 30 GPa for various temperatures (300, 600, 900, and 1200 K). These computations provide valuable insights into how varying pressures influence the material's thermoelectric performance. The optimal thermoelectric properties in CoAs3 material are achieved at 5 GPa and 1200 K for n‐doping (20 GPa and 600 K for p‐doping), with an ideal doping concentration of 1.5 × 1021 cm−3 (5.5 × 1018 cm−3). Under these conditions, the material reaches a high figure of merit (ZT) value of 0.52 for n‐doping and 0.49 for p‐doping. These findings underscore CoAs3 as a promising candidate for applications in energy harvesting and optoelectronic systems, showcasing its robust thermoelectric performance under precise pressure and temperature conditions.

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Impact of Lattice Strain on the Electronic and Thermoelectric Properties of CoAs₃ Skutterudite Material

Mahi,

Meghoufel,

Mostefa

et al. 2024

Physica Status Solidi (b)

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Comparative analysis of electronic and thermoelectric properties of strained and unstrained IrX₃ (X = P, As) skutterudite materials

Mahi,

Meghoufel,

Mostefa

et al. 2024

Phys. Scr.

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The electronic and thermoelectric properties of unfilled IrP3 and IrAs3 skutterudites materials under hydrostatic pressures are investigated using density functional theory (DFT) combined with semi-classical Boltzmann transport theory. Calculations of the elastic properties and phonon frequencies for both strained and unstrained materials demonstrate that they are mechanically and dynamically stable, with ductility varying based on the applied pressure. For pressures ranging from 0 to 30 GPa, the band structure calculations with the GGA+TB-mBJ approximation reveal that the band gap varies from 0.400 to 0.144 eV for IrP3 and from 0.341 to 0.515 eV for IrAs3. At 0 GPa, IrAs3 exhibits a direct band gap, whereas IrP3 has an indirect band gap. As pressure increases, IrAs3 undergoes a transition from a direct to an indirect band gap above 10 GPa, while IrP3 maintains its indirect band gap characteristic throughout the pressure range. The thermoelectric properties, at various pressures and temperatures between 300 and 1200 K, are also computed. These properties include the Seebeck coefficient, electrical conductivity, thermal conductivity (both electronic and lattice contributions), and relaxation time. The ideal conditions for efficient thermoelectric properties in IrAs3 are achieved at 30 GPa and 1200 K, with an optimal n-type doping concentration of 56×1019 cm-3, resulting in a ZT of 0.68. For IrP3, a ZT of approximately 0.46 is obtained at 600 K and 5 GPa, with a p-type doping concentration of 6.0×1018 cm-3.The present study provides valuable insights into the behavior of skutterudite materials under strain, offering pathways for enhancing their performance in practical applications.

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Unravelling the effect of strain on the electronic structure, elastic and thermoelectric properties of half-Heusler alloy CoHfSi

Matth,

Pandey,

Pandey

2024

Phys. Scr.

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Before realizing any device's actual application, it is necessary to understand the materials’s performance through first-principles investigations. Most of the devices consist of nanomaterials, especially thin film-based ones, which are under strain due to a lattice mismatch between the thin film of active material and the substrate on which the thin film is grown. This strain affects the material's properties and overall device performance. In this work, we comprehensively explored strain engineering's impact on the electronic and thermal transport characteristics of the CoHfSi half-Heusler alloy. Employing the self-consistent ultra-soft pseudo-potential method and generalized gradient approximation within a density functional framework, we investigated the effect of both isotropic- and tetragonal-type strains applied at compressive and tensile categories. A semiconducting ground state with an indirect band gap of 1.248 eV is found under 5% compressive isotropic strain, which reduces to 0.847 eV for 5% tensile strain under the same type. On the other hand, the semiconducting energy bandgap increases from 0.986 eV (for 5% compressive) to 1.217 eV (for 5% tensile) for tetragonal strain. The power factor increases with the increase in temperature. It obtains a maximum value of  2.4 ╳1012 Wm-1K-1s-1 for -5% isotropic and +5% tetragonal strain, and around this doping level, a better TE efficiency can be achieved. A maximum and saturated value of zT at 300 K and beyond is estimated to be more than 3.5 and 3 for -2% and -1% isotropic strain, respectively. For +5% isotropic strain, the electronic fitness function attains a maximum ~ 9 ×10-20 W5/3ms-1/3K-2 at 800 K, irrespective of strain type. All these results provide novel insights into the strain-induced effects on the electronic and thermoelectric properties of mechanically and thermodynamically stable CoHfSi at elevated temperatures. Apart from strain-induced modifications, optimum p-type doping can also increase the power factor, figure-of-merit, and electronic fitness function of these strained CoHfSi half-Heusler alloys, demonstrating them as a suitable and promising candidate for thermoelectric applications.

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Effects of isotropic strain on the structure and transport properties of half-Heusler alloy BiBaK: a first-principles investigation

Abstract: We systematically investigated the effects of tensile and compressive strains on the elastic properties, phonon dispersion relation, electronic structure, and transport properties of the half-Heusler compound BiBaK.

Cited by 3 publications

References 82 publications

Impact of Lattice Strain on the Electronic and Thermoelectric Properties of CoAs₃ Skutterudite Material

Impact of Lattice Strain on the Electronic and Thermoelectric Properties of CoAs₃ Skutterudite Material

Comparative analysis of electronic and thermoelectric properties of strained and unstrained IrX₃ (X = P, As) skutterudite materials

Unravelling the effect of strain on the electronic structure, elastic and thermoelectric properties of half-Heusler alloy CoHfSi

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Effects of isotropic strain on the structure and transport properties of half-Heusler alloy BiBaK: a first-principles investigation

Abstract: We systematically investigated the effects of tensile and compressive strains on the elastic properties, phonon dispersion relation, electronic structure, and transport properties of the half-Heusler compound BiBaK.

Cited by 3 publications

References 82 publications

Impact of Lattice Strain on the Electronic and Thermoelectric Properties of CoAs3 Skutterudite Material

Impact of Lattice Strain on the Electronic and Thermoelectric Properties of CoAs3 Skutterudite Material

Comparative analysis of electronic and thermoelectric properties of strained and unstrained IrX3 (X = P, As) skutterudite materials

Unravelling the effect of strain on the electronic structure, elastic and thermoelectric properties of half-Heusler alloy CoHfSi

Contact Info

Product

Resources

About

Impact of Lattice Strain on the Electronic and Thermoelectric Properties of CoAs₃ Skutterudite Material

Impact of Lattice Strain on the Electronic and Thermoelectric Properties of CoAs₃ Skutterudite Material

Comparative analysis of electronic and thermoelectric properties of strained and unstrained IrX₃ (X = P, As) skutterudite materials