First-principles Modelling of SrTiO3 based Oxides for Thermoelectric Applications

Abstract

Using first-principles electronic structure calculations, we studied the electronic and thermoelectric properties of SrTiO3 based oxide materials and their nanostructures identifying those nanostructures which possess highly anisotropic electronic bands. We showed recently that highly anisotropic flat-and-dispersive bands can maximize the thermoelectric power factor, and at the same time they can produce low dimensional electronic transport in bulk semiconductors. Although most of the considered nanostructures show such highly anisotropic bands, their predicted thermoelectric performance is not improved over that of SrTiO3. Besides highly anisotropic character, we emphasize the importance of the large weights of electronic states participating in transport and the small effective mass of charge carriers along the transport direction. These requirements may be better achieved in binary transition metal oxides than in ABO3 perovskite oxide materials.

10 pages, 12 figures, and 3 tables

References in corpus (12)

• BoltzTraP. A code for calculating band-structure dependent quantities
• Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides
• Low-Dimensional Transport and Large Thermoelectric Power Factors in Bulk Semiconductors by Band Engineering of Highly Directional Electronic States
• Electron-phonon interaction and charge carrier mass enhancement in SrTiO3
• Atomically precise interfaces from non-stoichiometric deposition
• Thermoelectric properties of $n$-type SrTiO3
• Theory of Band Warping and its Effects on Thermoelectronic Transport Properties
• Potential thermoelectric performance of hole-doped Cu2O
• N-Type Oxide Thermoelectrics Via Visual Search Strategies
• Origin of coexisting large Seebeck coefficient and metallic conductivity in the electron doped SrTiO${}_3$ and KTaO${}_3$
• Estimates of the thermal conductivity and the thermoelectric properties of PbTiO${}_3$ from first principles
• Transport properties of KTaO${}_3$ from first-principles

Cited by in corpus (7)

• Confinement- and strain-induced enhancement of thermoelectric properties in LaNiO${}_3$/LaAlO${}_3(001)$ superlattices
• Inducing $n$- and $p$-type thermoelectricity in oxide superlattices by strain tuning of orbital-selective transport resonances
• Boosting the power factor with resonant states: a model study
• Strain induced variations in transport and optical properties of SrVO${}_3$: a DFT+U study
• Chern insulating phases and thermoelectric properties of EuO/MgO(001) superlattices
• Polarity-field driven conductivity in SrTiO${}_3$/LaAlO${}_3$: a hybrid functional study
• Absence of confinement in (SrTiO3)/(SrTi0:8Nb0:2O3) superlattices