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

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Boucher,  Benoit
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Grin,  Yuri
Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

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.


Cite as: http://hdl.handle.net/11858/00-001M-0000-002D-3F84-2
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.