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  Half-Heusler materials as model systems for phase-separated thermoelectrics

Fecher, G. H., Rausch, E., Balke, B., Weidenkaff, A., & Felser, C. (2016). Half-Heusler materials as model systems for phase-separated thermoelectrics. SI, 213(3), 716-731. doi:10.1002/pssa.201532595.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002A-3991-C Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002E-2E53-8
Genre: Journal Article

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 Creators:
Fecher, Gerhard H.1, Author              
Rausch, Elisabeth2, Author
Balke, Benjamin2, Author
Weidenkaff, Anke2, Author
Felser, Claudia3, Author              
Affiliations:
1Gerhard Fecher, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, escidoc:1863431              
2External Organizations, escidoc:persistent22              
3Claudia Felser, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, escidoc:1863429              

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 Abstract: Semiconducting half-Heusler compounds based on NiSn and CoSb have attracted attention because of their good performance as thermoelectric materials. Nanostructuring of the materials was experimentally established through phase separation in (T1-xTx '')T(M1-yMy '') alloys when mixing different transition metals (T, T', T '') or main group elements (M, M'). The electric transport properties of such alloys depend not only on their micro- or nanostructure but also on the atomic-scale electronic structure. In the present work, the influence of the band structure and density of states on the electronic transport and thermoelectric properties is investigated in detail for the constituents of phase-separated half-Heusler alloys. The electronic structure is calculated using different theoretical schemes for ordered and disordered materials. It is found that chemical disorder scattering influences the electronic transport properties in all substituted materials. Substitution in NiSn-based compounds leads to high performance n-type materials but only moderate p-type thermoelectric properties. The latter is caused by the influence of the valence band on the conductivity. For CoSb-based compounds, it is found that Sb substitution with Sn keeps the bands close to the Fermi energy intact. The resulting substituted alloys are excellent p-type materials because of the characteristic valence band structure in the A direction. [GRAPHICS] The figure shows the fcc crystal structure (C1(b)) of the halfHeusler compounds (prototype: MgAgAs, cF12, F (43) over barm, 216). (C) 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

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 Dates: 2016-03-152016-03-15
 Publication Status: Published in print
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 Identifiers: ISI: 000372719800024
DOI: 10.1002/pssa.201532595
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Title: SI
Source Genre: Issue
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Pages: - Volume / Issue: 213 (3) Sequence Number: - Start / End Page: 716 - 731 Identifier: ISSN: 1862-6300

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Title: Physica Status Solidi A-Applications and Materials Science
  Abbreviation : Phys. Status Solidi A
Source Genre: Journal
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Publ. Info: Weinheim : Wiley-VCH
Pages: - Volume / Issue: 213 Sequence Number: - Start / End Page: 716 - 731 Identifier: ISSN: 1862-6300
CoNE: http://pubman.mpdl.mpg.de/cone/journals/resource/1862-6300