Transport Properties of ABX Type Thermoelectric Alloys

Yang, Haoxing; Reddy, Ramana G.

doi:10.1007/978-3-319-48127-2_75

TMS 2015 144th Annual Meeting &Amp; Exhibition 2015

DOI: 10.1007/978-3-319-48127-2_75

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Transport Properties of ABX Type Thermoelectric Alloys

Haoxing Yang

Ramana G. Reddy

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2022

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A study on the electronic properties of A site and B site doped SrTiO₃ for thermoelectric applications using first-principles calculations

Arava¹,

Nayak²,

Chan³

et al. 2022

Phys. Scr.

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In SrTiO3, the nature of dopants and their substitution at the A or B site becomes a critical factor in determining the electrical conductivity, Seebeck coefficient, and thermal conductivity. The electronic band structure and the density of states (DOS) for the ab-initio study using different dopants were estimated using PBE-GGA approximation. The size, site of substitution, and nature of dopants cause significant changes in the lattice dimensions, band structure, band curvatures, and the density of states, which reflect as changes in the effective mass m B i ⁎ . The effective mass m B i ⁎ is calculated from the curvature of the bottom-most conduction band using the one-band effective mass approximation. Pentavalent substitutions on the B site of SrTiO3 affect the conduction band’s curvature differently than with trivalent substitutions on the A site. They also exhibit an opposite trend in the change in band curvature according to the dopant’s ionic radius. In contrast, isovalent dopants showed no change in the band curvature except for the bandgap modification. In this paper, we have provided a semi-quantitative understanding regarding the thermoelectric properties like conductivity and Seebeck coefficient that get affected due to the substituent’s nature and site at which it substitutes.

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A study on the electronic properties of A site and B site doped SrTiO₃ for thermoelectric applications using first-principles calculations

Arava¹,

Nayak²,

Chan³

et al. 2022

Phys. Scr.

View full text Add to dashboard Cite

show abstract

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Transport Properties of ABX Type Thermoelectric Alloys

Cited by 1 publication

References 9 publications

A study on the electronic properties of A site and B site doped SrTiO₃ for thermoelectric applications using first-principles calculations

A study on the electronic properties of A site and B site doped SrTiO₃ for thermoelectric applications using first-principles calculations

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Transport Properties of ABX Type Thermoelectric Alloys

Cited by 1 publication

References 9 publications

A study on the electronic properties of A site and B site doped SrTiO3 for thermoelectric applications using first-principles calculations

A study on the electronic properties of A site and B site doped SrTiO3 for thermoelectric applications using first-principles calculations

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Product

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A study on the electronic properties of A site and B site doped SrTiO₃ for thermoelectric applications using first-principles calculations

A study on the electronic properties of A site and B site doped SrTiO₃ for thermoelectric applications using first-principles calculations