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Title: Electronic fitness function for screening semiconductors as thermoelectric materials

Abstract

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:
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)
OSTI Identifier:
1409204
Alternate Identifier(s):
OSTI ID: 1409238
Grant/Contract Number:  
SC0001299; FG02-09ER46577
Resource Type:
Journal Article: 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)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; thermoelectrics; high throughput

Citation Formats

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., 2017. 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. Fri . "Electronic fitness function for screening semiconductors as thermoelectric materials". United States. doi:10.1103/PhysRevMaterials.1.065405. https://www.osti.gov/servlets/purl/1409204.
@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 = {Fri Nov 17 00:00:00 EST 2017},
month = {Fri Nov 17 00:00:00 EST 2017}
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 11 works
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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Enhancement of Thermoelectric Figure-of-Merit by a Bulk Nanostructuring Approach
journal, February 2010

  • Lan, Yucheng; Minnich, Austin Jerome; Chen, Gang
  • Advanced Functional Materials, Vol. 20, Issue 3, p. 357-376
  • DOI: 10.1002/adfm.200901512

Convergence of electronic bands for high performance bulk thermoelectrics
journal, May 2011

  • Pei, Yanzhong; Shi, Xiaoya; LaLonde, Aaron
  • Nature, Vol. 473, Issue 7345, p. 66-69
  • DOI: 10.1038/nature09996

Evaluation of Half-Heusler Compounds as Thermoelectric Materials Based on the Calculated Electrical Transport Properties
journal, October 2008

  • Yang, Jiong; Li, Huanming; Wu, Ting
  • Advanced Functional Materials, Vol. 18, Issue 19, p. 2880-2888
  • DOI: 10.1002/adfm.200701369

High-performance bulk thermoelectrics with all-scale hierarchical architectures
journal, September 2012

  • Biswas, Kanishka; He, Jiaqing; Blum, Ivan D.
  • Nature, Vol. 489, Issue 7416, p. 414-418
  • DOI: 10.1038/nature11439

Thermoelectric Cooling and Power Generation
journal, July 1999


Stronger phonon scattering by larger differences in atomic mass and size in p-type half-Heuslers Hf1?xTixCoSb0.8Sn0.2
journal, January 2012

  • Yan, Xiao; Liu, Weishu; Wang, Hui
  • Energy & Environmental Science, Vol. 5, Issue 6, p. 7543-7548
  • DOI: 10.1039/c2ee21554c

Materials for thermoelectric energy conversion
journal, April 1988


Enhancement of Thermoelectric Properties by Modulation-Doping in Silicon Germanium Alloy Nanocomposites
journal, January 2012

  • Yu, Bo; Zebarjadi, Mona; Wang, Hui
  • Nano Letters, Vol. 12, Issue 4, p. 2077-2082
  • DOI: 10.1021/nl3003045

High-Thermoelectric Performance of Nanostructured Bismuth Antimony Telluride Bulk Alloys
journal, May 2008