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Materials Data on ZrNiSn by Materials Project
ZrNiSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to four equivalent Ni and four equivalent Sn atoms. All Zr–Ni bond lengths are 2.80 Å. All Zr–Sn bond lengths are 2.80 Å. Ni is bonded to four equivalent Zr atoms to form NiZr4 tetrahedra that share corners with four equivalent SnZr4 tetrahedra, corners with twelve equivalent NiZr4 tetrahedra, and edges with six equivalent SnZr4 tetrahedra. Sn is bonded to four equivalent Zr atoms to form SnZr4 tetrahedra that share corners with four equivalent NiZr4 tetrahedra, corners with twelve equivalent SnZr4 tetrahedra, and edges with six equivalent NiZr4 tetrahedra.
Materials Data on ZrNiSn by Materials Project
ZrNiSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Ni and six equivalent Sn atoms. All Zr–Ni bond lengths are 2.67 Å. All Zr–Sn bond lengths are 3.08 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.67 Å. Sn is bonded in a distorted q6 geometry to six equivalent Zr and four equivalent Ni atoms.
Defects engineering driven high power factor of ZrNiSn-based Half-Heusler thermoelectric materials
Not Available
The Importance of Avoided Crossings in Understanding High Valley Degeneracy in Half‐Heusler Thermoelectric Semiconductors
Abstract Half‐Heusler (hH) compounds are promising candidates for inexpensive, low‐toxicity thermoelectric materials. It is well known that engineering electronic bands with high valley degeneracy is an effective approach for enhancing the performance of thermoelectric materials, and there are several routes for achieving high valley degeneracy in hH systems. For instance, there are multiple locations in the first Brillouin zone where the valence band maximum can be found (at the Γ‐, L‐, or W‐point), and there are two competing low‐lying conduction bands at the X‐point, where the conduction band minimum is located. By converging the multiple valence band and conduction band extrema, the valley degeneracy, and hence, performance of these materials can be improved. Here, group theoretical and tight‐binding approaches, in addition to first‐principles density functional theory calculations, are used to study the chemical origins of various band extrema in both the n‐type and p‐type compounds, with particular focus on ZrNiSn and NbFeSb. Specifically, the importance of avoided crossings is explained. The results of this work can be used to better understand and develop design strategies for engineering better performing hH thermoelectrics.