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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.
Authors:
 [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
Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 1; Journal Issue: 6; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Research Org:
Univ. of Missouri, Columbia, MO (United States); Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; thermoelectrics; high throughput
OSTI Identifier:
1409204
Alternate Identifier(s):
OSTI ID: 1409238

Xing, Guangzong, Sun, Jifeng, Li, Yuwei, Fan, Xiaofeng, Zheng, Weitao, and Singh, David J. Electronic fitness function for screening semiconductors as thermoelectric materials. United States: N. p., Web. doi:10.1103/PhysRevMaterials.1.065405.
Xing, Guangzong, Sun, Jifeng, Li, Yuwei, Fan, Xiaofeng, Zheng, Weitao, & Singh, David J. Electronic fitness function for screening semiconductors as thermoelectric materials. United States. doi:10.1103/PhysRevMaterials.1.065405.
Xing, Guangzong, Sun, Jifeng, Li, Yuwei, Fan, Xiaofeng, Zheng, Weitao, and Singh, David J. 2017. "Electronic fitness function for screening semiconductors as thermoelectric materials". United States. doi:10.1103/PhysRevMaterials.1.065405.
@article{osti_1409204,
title = {Electronic fitness function for screening semiconductors as thermoelectric materials},
author = {Xing, Guangzong and Sun, Jifeng and Li, Yuwei and Fan, Xiaofeng and Zheng, Weitao and Singh, David J.},
abstractNote = {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.},
doi = {10.1103/PhysRevMaterials.1.065405},
journal = {Physical Review Materials},
number = 6,
volume = 1,
place = {United States},
year = {2017},
month = {11}
}