N-Type Oxide Thermoelectrics Via Visual Search Strategies

TL;DR

This paper introduces visual search strategies using electronic structure calculations to identify promising n-type oxide thermoelectric materials, demonstrating their effectiveness with specific compound examples.

Contribution

It presents a novel visual search approach based on electronic isosurfaces for discovering new thermoelectric oxides, including known and potential materials.

Findings

Identified SrTiO3, doped KNbO3, and rutile TiO2 as promising thermoelectric candidates.

Demonstrated the effectiveness of visualization-based screening methods.

Provided detailed electronic and transport properties of candidate materials.

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.