skip to main content


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 SrTiO 3, which is a known thermoelectric, and appropriately doped KNbO 3 and rutile TiO 2.
 [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
Published Article
Journal Name:
APL Materials
Additional Journal Information:
Journal Volume: 4; Journal Issue: 5; Journal ID: ISSN 2166-532X
American Institute of Physics (AIP)
Research Org:
Jilin Univ., Changchun (China)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
36 MATERIALS SCIENCE; power-generation; energy-conversion; performance; semiconductors; phase; bands; doping; band structure; anisotropy; dielectric oxides; niobium
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1287445