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This content will become publicly available on November 17, 2018

Title: Electronic fitness function for screening semiconductors as thermoelectric materials

Here, we introduce a simple but efficient electronic fitness function (EFF) that describes the electronic aspect of the thermoelectric performance. This EFF finds materials that overcome the inverse relationship between σ and S based on the complexity of the electronic structures regardless of specific origin (e.g., isosurface corrugation, valley degeneracy, heavy-light bands mixture, valley anisotropy or reduced dimensionality). This function is well suited for application in high throughput screening. We applied this function to 75 different thermoelectric and potential thermoelectric materials including full- and half-Heuslers, binary semiconductors, and Zintl phases. We find an efficient screening using this transport function. The EFF identifies known high-performance p- and n-type Zintl phases and half-Heuslers. In addition, we find some previously unstudied phases with superior EFF.
 [1] ;  [2] ;  [2] ;  [3] ;  [3] ;  [2]
  1. Jilin Univ., Changchun (China); Univ. of Missouri, Columbia, MO (United States)
  2. Univ. of Missouri, Columbia, MO (United States)
  3. Jilin Univ., Changchun (China)
Publication Date:
Grant/Contract Number:
SC0001299; FG02-09ER46577
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 1; Journal Issue: 6; Journal ID: ISSN 2475-9953
American Physical Society (APS)
Research Org:
Univ. of Missouri, Columbia, MO (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
36 MATERIALS SCIENCE; thermoelectrics; high throughput
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1409238