Temperature Dependent n-Type Self Doping in Nominally 19-Electron Half-Heusler Thermoelectric Materials
Abstract
Abstract The discovery of a semiconducting ground state X y YZ ( y = 0.8 or 0.75) in nominally 19‐electron half‐Heusler materials warrants a closer look at their apparently metallic properties that often make them good thermoelectric (TE) materials. By systematically investigating the temperature dependence of off‐stoichiometry ( x ) in V 0.8+ x CoSb, Nb 0.8+ x CoSb, and Ti 0.75+ x NiSb it is found that x invariably increases with increasing temperature, leading to an n‐type self‐doping behavior. In addition, there is also a large phase width (range of x ) associated with each phase that is temperature dependent. Thus, unlike in typical 18‐electron half‐Heuslers (e,g, TiNiSn), the temperature dependence of vacancy and carrier concentration ( n ) in nominally 19‐electron half‐Heuslers links its transport properties to synthesis conditions. The temperature dependence of x and n are understood using density functional theory based defect energies ( E d ) and phase diagrams. E d are calculated for 21 systems which can be used in predicting solubility in this family of compounds. Using this simple strategy, suitable composition and temperature synthesis conditions are devised for obtaining an optimized n to engineer TE properties in phase‐pure V 0.8+ x CoSb,more »
- Publication Date:
- Research Org.:
- Northwestern Univ., Evanston, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Fund for Distinguished Young Scholars; National Natural Science Fund
- OSTI Identifier:
- 1775289
- Alternate Identifier(s):
- OSTI ID: 1472175
- Grant/Contract Number:
- SC0014520; SC0001299; 51725102; 51761135127; DE‐SC0001299; DE‐SC0014520
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Advanced Energy Materials
- Additional Journal Information:
- Journal Volume: 8; Journal Issue: 30; Journal ID: ISSN 1614-6832
- Publisher:
- Wiley
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 19-electron half-Heuslers; defects; NbCoSb; vacancy; VCoSb
Citation Formats
Anand, Shashwat, Xia, Kaiyang, Zhu, Tiejun, Wolverton, Chris, and Snyder, Gerald Jeffrey. Temperature Dependent n-Type Self Doping in Nominally 19-Electron Half-Heusler Thermoelectric Materials. United States: N. p., 2018.
Web. doi:10.1002/aenm.201801409.
Anand, Shashwat, Xia, Kaiyang, Zhu, Tiejun, Wolverton, Chris, & Snyder, Gerald Jeffrey. Temperature Dependent n-Type Self Doping in Nominally 19-Electron Half-Heusler Thermoelectric Materials. United States. https://doi.org/10.1002/aenm.201801409
Anand, Shashwat, Xia, Kaiyang, Zhu, Tiejun, Wolverton, Chris, and Snyder, Gerald Jeffrey. Wed .
"Temperature Dependent n-Type Self Doping in Nominally 19-Electron Half-Heusler Thermoelectric Materials". United States. https://doi.org/10.1002/aenm.201801409. https://www.osti.gov/servlets/purl/1775289.
@article{osti_1775289,
title = {Temperature Dependent n-Type Self Doping in Nominally 19-Electron Half-Heusler Thermoelectric Materials},
author = {Anand, Shashwat and Xia, Kaiyang and Zhu, Tiejun and Wolverton, Chris and Snyder, Gerald Jeffrey},
abstractNote = {Abstract The discovery of a semiconducting ground state X y YZ ( y = 0.8 or 0.75) in nominally 19‐electron half‐Heusler materials warrants a closer look at their apparently metallic properties that often make them good thermoelectric (TE) materials. By systematically investigating the temperature dependence of off‐stoichiometry ( x ) in V 0.8+ x CoSb, Nb 0.8+ x CoSb, and Ti 0.75+ x NiSb it is found that x invariably increases with increasing temperature, leading to an n‐type self‐doping behavior. In addition, there is also a large phase width (range of x ) associated with each phase that is temperature dependent. Thus, unlike in typical 18‐electron half‐Heuslers (e,g, TiNiSn), the temperature dependence of vacancy and carrier concentration ( n ) in nominally 19‐electron half‐Heuslers links its transport properties to synthesis conditions. The temperature dependence of x and n are understood using density functional theory based defect energies ( E d ) and phase diagrams. E d are calculated for 21 systems which can be used in predicting solubility in this family of compounds. Using this simple strategy, suitable composition and temperature synthesis conditions are devised for obtaining an optimized n to engineer TE properties in phase‐pure V 0.8+ x CoSb, and the previously unexplored Ta 0.8+ x CoSb.},
doi = {10.1002/aenm.201801409},
journal = {Advanced Energy Materials},
number = 30,
volume = 8,
place = {United States},
year = {Wed Sep 19 00:00:00 EDT 2018},
month = {Wed Sep 19 00:00:00 EDT 2018}
}
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