Perspective: n-type oxide thermoelectrics via visual search strategies

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 visualiza...

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Bibliographic Details
Published in:APL materials 2016-05, Vol.4 (5), p.053201-053201-8
Main Authors: Xing, Guangzong, Sun, Jifeng, Ong, Khuong P., Fan, Xiaofeng, Zheng, Weitao, Singh, David J.
Format: Article
Language:English
Subjects:
anisotropy
band structure
bands
dielectric oxides
doping
energy-conversion
MATERIALS SCIENCE
niobium
phase
power-generation
semiconductors
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Summary: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.
ISSN:2166-532X
2166-532X
DOI:10.1063/1.4941711