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.
Highlights
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 is limited by the low efficiency of existing devices, in turn limited by the performance of known thermoelectric materials
Summary
We discuss and present search strategies for finding new thermoelectric compositions based on first principles electronic structure and transport calculations. 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.
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