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  Experimental and theoretical investigation of Cr1-xScxN solid solutions for thermoelectrics

Kerdsongpanya, S., Sun, B., Eriksson, F., Jensen, J. A. D., Lu, J., Koh, Y. K., et al. (2016). Experimental and theoretical investigation of Cr1-xScxN solid solutions for thermoelectrics. Journal of Applied Physics, 120(21): 215103. doi:10.1063/1.4968570.

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Kerdsongpanya, Sit1, 2, Author              
Sun, Bo3, Author              
Eriksson, Fredrik4, Author              
Jensen, Jens A. D.5, Author              
Lu, Jun2, Author              
Koh, Yee Kan3, Author              
Nong, Ngovan6, Author              
Balke, Benjamin7, Author              
Alling, Björn8, 9, Author              
Eklund, Per2, Author              
1Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, Troy, NY, USA, persistent22              
2Department of Physics Chemistry, and Biology (IFM), Linköping University, Linköping, Sweden, persistent22              
3Department of Mechanical Engineering, National University of Singapore, Block EA, 9 Engineering Drive 1, #07-08, Singapore, Singapore, persistent22              
4Thin Film Physics Division, Department of Physics, Chemistry and Biology (IFM), Linköping University, Linköping, SE-581 83, Sweden, persistent22              
5Thin Film Physics Division, Department of Physics, Chemistry, and Biology (IFM), Linköping University, Linköping, Sweden, persistent22              
6Department of Energy Conversion and Storage, Technical University of Denmark, Risø Campus, Frederiksborgvej 399, Roskilde, 4000, Denmark, persistent22              
7Institute of Inorganic and Analytical Chemistry, Johannes Gutenberg University, Mainz, D-55131, Germany, persistent22              
8Department of Physics, Chemistry and Biology (IFM), Thin Film Physics Division, Linköping University, Linköping, Sweden, ou_persistent22              
9Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863339              


Free keywords: Calculations; Chromium compounds; Electric power factor; Mixing; Thermodynamics; Transition metals, First-principles calculation; High electron concentration; Mixing thermodynamics; Power factor improvement; Theoretical investigations; Thermodynamically stable; Thermoelectric properties; Transition metal nitrides, Solid solutions
 Abstract: The ScN- and CrN-based transition-metal nitrides have recently emerged as a novel and unexpected class of materials for thermoelectrics. These materials constitute well-defined model systems for investigating mixing thermodynamics, phase stability, and band structure aiming for property tailoring. Here, we demonstrate an approach to tailor their thermoelectric properties by solid solutions. The trends in mixing thermodynamics and densities-of-states (DOS) of rocksalt-Cr1-xScxN solid solutions (0 ≤ x ≤ 1) are investigated by first-principles calculations, and Cr1-xScxN thin films are synthesized by magnetron sputtering. Pure CrN exhibits a high power factor, 1.7 × 10-3 W m-1 K-2 at 720 K, enabled by a high electron concentration thermally activated from N vacancies. Disordered rocksalt-Cr1-xScxN solid solutions are thermodynamically stable, and calculated DOS suggest the possibility for power-factor improvement by Sc3d orbital delocalization on Cr3d electrons giving decreasing electrical resistivity, while localized Cr3d orbitals with a large DOS slope may yield an improved Seebeck coefficient. Sc-rich solid solutions show a large improvement in power factor compared to pure ScN, and all films have power factors above that expected from the rule-of-mixture. These results corroborate the theoretical predictions and enable tailoring and understanding of structure-transport-property correlations of Cr1-xScxN. © 2016 Author(s).


Language(s): eng - English
 Dates: 2016-12-07
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1063/1.4968570
BibTex Citekey: Kerdsongpanya2016
 Degree: -



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Title: Journal of Applied Physics
  Abbreviation : J. Appl. Phys.
Source Genre: Journal
Publ. Info: New York, NY : AIP Publishing
Pages: - Volume / Issue: 120 (21) Sequence Number: 215103 Start / End Page: - Identifier: ISSN: 0021-8979
CoNE: https://pure.mpg.de/cone/journals/resource/991042723401880