Cage compound Sc5Pt24B12: a Pt-stuffed variant of filled skutterudite structure. Electronic and structural properties

Salamakha, Leonid; Sologub, Oksana; Stöger, Berthold; Michor, Herwig; Bauer, Ernst; Rogl, Peter F.

doi:10.1039/d3dt02825a

Dalton Trans.

2024

DOI: 10.1039/d3dt02825a

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Cage compound Sc₅Pt₂₄B₁₂: a Pt-stuffed variant of filled skutterudite structure. Electronic and structural properties

Leonid Salamakha,

Oksana Sologub,

Berthold Stöger

et al.

Abstract: The cage compound Sc5Pt24B12 (a) is characterized by an anionic covalently bonded framework of [BPt6] trigonal prisms (b) embedding scandium cations in icosahedral (c) and cubooctahedral (d) cavities.

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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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show abstract

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Cage compound Sc₅Pt₂₄B₁₂: a Pt-stuffed variant of filled skutterudite structure. Electronic and structural properties

Abstract: The cage compound Sc5Pt24B12 (a) is characterized by an anionic covalently bonded framework of [BPt6] trigonal prisms (b) embedding scandium cations in icosahedral (c) and cubooctahedral (d) cavities.

Cited by 1 publication

References 100 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

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Cage compound Sc5Pt24B12: a Pt-stuffed variant of filled skutterudite structure. Electronic and structural properties

Abstract: The cage compound Sc5Pt24B12 (a) is characterized by an anionic covalently bonded framework of [BPt6] trigonal prisms (b) embedding scandium cations in icosahedral (c) and cubooctahedral (d) cavities.

Cited by 1 publication

References 100 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

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Product

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Cage compound Sc₅Pt₂₄B₁₂: a Pt-stuffed variant of filled skutterudite structure. Electronic and structural properties

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