Enhancement of the Thermoelectric Properties of FeGa3-type Structures with Group 6 Transition Metals: A Computational Exploration.
The possible existence of group 6 TM3compounds 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 FeGa3type tetragonal space group P42/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 WGa3because of a band degeneracy around the Fermi level similar to that of heavily doped PbTe and SnTe materials. If the optimal chemical potential can be reached, a thermoelectric figure of merit up to 0.6 at 800 K for both n- and p-type may be expected for WGa3.
Institut des Sciences Chimiques de Rennes, UMR 6226 CNRS-Université de Rennes 1-Ecole Nationale Supérieure de Chimie de Rennes , 11 allée de Beaulieu, 35708 Rennes, France.|Max-Planck-Institut für Chemische Physik fester Stoffe , Nöthnitzer Straße 40, 01187 Dresden, Germany.
Benoît
B
Boucher
Department of Physics and Science of Advanced Materials Program, Central Michigan University , Mt. Pleasant, Michigan 48859, United States.
Rabih
http://orcid.org/0000-0001-5880-5838
R
Al Rahal Al Orabi
Institut des Sciences Chimiques de Rennes, UMR 6226 CNRS-Université de Rennes 1-Ecole Nationale Supérieure de Chimie de Rennes , 11 allée de Beaulieu, 35708 Rennes, France.
Bruno
B
Fontaine
Max-Planck-Institut für Chemische Physik fester Stoffe , Nöthnitzer Straße 40, 01187 Dresden, Germany.
Yuri
Y
Grin
Institut des Sciences Chimiques de Rennes, UMR 6226 CNRS-Université de Rennes 1-Ecole Nationale Supérieure de Chimie de Rennes , 11 allée de Beaulieu, 35708 Rennes, France.
Régis
http://orcid.org/0000-0002-8104-4982
R
Gautier
Institut des Sciences Chimiques de Rennes, UMR 6226 CNRS-Université de Rennes 1-Ecole Nationale Supérieure de Chimie de Rennes , 11 allée de Beaulieu, 35708 Rennes, France.
Jean-François
JF
Halet