N-Type Oxide Thermoelectrics Via Visual Search Strategies

Abstract

We discuss and present search strategies for finding new thermoelectric compositions based on first principles electronic structure and transport calculations. We illustrate them by application to a search for potential n-type oxide thermoelectric materials. This includes a screen based on visualization of electronic energy isosurfaces. We report compounds that show potential as thermoelectric materials along with detailed properties, including SrTiO3, which is a known thermoelectric, and appropriately doped KNbO3 and rutile TiO2.

References in corpus (11)

• BoltzTraP. A code for calculating band-structure dependent quantities
• Electronic Structure Calculations with the Tran-Blaha Modified Becke-Johnson Density Functional
• Calculated thermoelectric properties of La-filled skutterudites
• "Pudding mold" band drives large thermopower in Na${}_x$CoO${}_2$
• Structure and optical properties of high light output halide scintillators
• High three dimensional thermoelectric performance from low dimensional bands
• High-throughput exploration of alloying as design strategy for thermoelectrics
• Theory of Band Warping and its Effects on Thermoelectronic Transport Properties
• Large Seebeck effect in the electron-doped FeAs${}_2$ driven by quasi one dimensional pudding-mold type band
• 2DEGs at perovskite interfaces between KTaO3 or KNbO3 and stannates
• Origin of coexisting large Seebeck coefficient and metallic conductivity in the electron doped SrTiO${}_3$ and KTaO${}_3$

Cited by in corpus (8)

• Band-Gap Control via Structural and Chemical Tuning of Transition Metal Perovskite Chalcogenides
• Electronic fitness function for screening semiconductors as thermoelectric materials
• Thermoelectric properties of $n$-type SrTiO3
• Thermoelectric Band Engineering: The Role of Carrier Scattering
• Design of $n$- and $p$-type oxide thermoelectrics in LaNiO${}_3$/SrTiO${}_3(001)$ superlattices exploiting interface polarity
• Confinement- and strain-induced enhancement of thermoelectric properties in LaNiO${}_3$/LaAlO${}_3(001)$ superlattices
• First-principles Modelling of SrTiO3 based Oxides for Thermoelectric Applications
• Inducing $n$- and $p$-type thermoelectricity in oxide superlattices by strain tuning of orbital-selective transport resonances