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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Original languageEnglish
Article number035808
Journal / PublicationPhysica Scripta
Issue number3
Online published16 Feb 2022
Publication statusPublished - Mar 2022


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 mBi*. The effective mass mBi* 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.

Research Area(s)

  • effective mass, band curvature, band structure, electronic properties, OPTICAL-PROPERTIES, AB-INITIO, PERFORMANCE, OXIDE

Citation Format(s)