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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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Boucher, Benoit1, Autor           
Al Orabi, Rabih Al Rahal2, Autor
Fontaine, Bruno2, Autor
Grin, Yuri3, Autor           
Gautier, Regis2, Autor
Halet, Jean-Francois2, Autor
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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 Zusammenfassung: 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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Sprache(n): eng - English
 Datum: 2017-03-202017-03-20
 Publikationsstatus: Erschienen
 Seiten: -
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: -
 Identifikatoren: ISI: 000398426000053
DOI: 10.1021/acs.inorgchem.7b00251
 Art des Abschluß: -

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Titel: Inorganic Chemistry
  Kurztitel : Inorg. Chem.
Genre der Quelle: Zeitschrift
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Ort, Verlag, Ausgabe: Washington, DC : American Chemical Society
Seiten: - Band / Heft: 56 (7) Artikelnummer: - Start- / Endseite: 4229 - 4237 Identifikator: ISSN: 0020-1669
CoNE: https://pure.mpg.de/cone/journals/resource/0020-1669