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Title: 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 visualization of electronic energy isosurfaces. Lastly, 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.
Authors:
 [1] ;  [2] ;  [3] ;  [1] ;  [1] ; ORCiD logo [2]
  1. Jilin University, Changchun (China). College of Materials Science and Engineering
  2. Univ. of Missouri, Columbia, MO (United States). Dept. of Physics and Astronomy
  3. Inst. of High Performance Computing, Agency for Science Technology and Research, Connexis (Singapore)
Publication Date:
Grant/Contract Number:
SC0001299; FG02-09ER46577; SC0001299/DE-FG02-09ER46577
Type:
Published Article
Journal Name:
APL Materials
Additional Journal Information:
Journal Volume: 4; Journal Issue: 5; Journal ID: ISSN 2166-532X
Publisher:
American Institute of Physics (AIP)
Research Org:
Jilin University, Changchun (China)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; power-generation; energy-conversion; performance; semiconductors; phase; bands; doping; band structure; anisotropy; dielectric oxides; niobium
OSTI Identifier:
1237985
Alternate Identifier(s):
OSTI ID: 1287445