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  Enhancement of the Thermoelectric Properties of FeGa3-type Structures with Group 6 Transition Metals: A Computational Exploration

Boucher, B., Al Orabi, R. A. R., Fontaine, B., Grin, Y., Gautier, R., & Halet, J.-F. (2017). Enhancement of the Thermoelectric Properties of FeGa3-type Structures with Group 6 Transition Metals: A Computational Exploration. Inorganic Chemistry, 56(7), 4229-4237. doi:10.1021/acs.inorgchem.7b00251.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-3F84-2 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002E-7F1F-0
Genre: Journal Article

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 Creators:
Boucher, Benoit1, Author              
Al Orabi, Rabih Al Rahal2, Author
Fontaine, Bruno2, Author
Grin, Yuri3, Author              
Gautier, Regis2, Author
Halet, Jean-Francois2, Author
Affiliations:
1Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863405              
2External Organizations, ou_persistent22              
3Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863413              

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 Abstract: The possible existence of group 6 TM3 compounds with T = Cr, Mo, W and M = Ga, In is investigated with the aid of density functional theory calculations. Their most probable crystal structure is expected to be of the FeGa3 type tetragonal space group P4(2)/mnm. All compounds are computed to be semiconductors with a band gap ranging from 0.08 to 0.43 eV, at the modified Becke-Johnson level of theory. The thermoelectric properties are analyzed via calculations based on Boltzmann transport equation under a constant relaxation time approximation. Promising power factors are computed for both n- and p-type WGa3 because of a band degeneracy around the Fermi level similar to that of heavily doped PbTe and optimal chemical potential can be reached, a thermoelectric figure of merit up to 0.6 at 800 K for both expected for WGa3. SnTe materials. If the n- and p-type may be expected for WGa3.

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Language(s): eng - English
 Dates: 2017-03-202017-03-20
 Publication Status: Published in print
 Pages: -
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 Rev. Method: -
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Title: Inorganic Chemistry
  Abbreviation : Inorg. Chem.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 56 (7) Sequence Number: - Start / End Page: 4229 - 4237 Identifier: ISSN: 0020-1669
CoNE: /journals/resource/0020-1669