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DOE OSTI2020

Materials Data on NbCoSb by Materials Project

NbCoSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nb2+ is bonded to six equivalent Sb3- atoms to form NbSb6 octahedra that share corners with six equivalent NbSb6 octahedra, corners with twelve equivalent CoSb4 tetrahedra, edges with twelve equivalent NbSb6 octahedra, and faces with four equivalent CoSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–Sb bond lengths are 2.99 Å. Co1+ is bonded to four equivalent Sb3- atoms to form CoSb4 tetrahedra that share corners with twelve equivalent NbSb6 octahedra, corners with twelve equivalent CoSb4 tetrahedra, and faces with four equivalent NbSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Co–Sb bond lengths are 2.59 Å. Sb3- is bonded in a 10-coordinate geometry to six equivalent Nb2+ and four equivalent Co1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Gapped metals as thermoelectric materials revealed by high-throughput screening

The typical strategy to design high performance thermoelectric materials is to dope a semiconducting material until optimal properties are obtained. However, some known thermoelectric materials such as La 3 Te 4 , Mo 3 Sb 7 , Yb 14 MnSb 11 , and NbCoSb are actually gapped metals,i.e., their band structure displays a gap slightly above or below the band crossed by the Fermi level. This key feature makes these metals comparable to degenerate semiconductors and thus suitable for thermoelectric applications. In this work, we perform a computational high-throughput search for such gapped metals exhibiting attractive thermoelectric properties. Several thousands of metals are found to present this key feature, and about one thousand of them show decent thermoelectric properties as evaluated by a computed zT. We present the different chemistry of gapped metals we discovered such as clathrates, Chevrel phases, or transition metal dichalcogenides and discuss their previous studies as thermoelectric and their potential as new thermoelectric materials.

36 MATERIALS SCIENCE↗