Research on a New Semiconductor Thermoelectric Material n-Zr1-xNbxNiSn. II. Property Modeling
Year: 2026
Type: article
Abstract: The electronic structure, thermodynamic, structural, energy, and electrokinetic properties of the semiconductor thermoelectric material Zr1-xNbxNiSn were modeled using density functional theory. The nature of the generated energy states and mechanisms of electrical conductivity were analyzed. It is shown that when Nb atoms are introduced into the structure of the ZrNiSn compound in varying ratios, two processes occur simultaneously: Zr atoms are substituted by Nb atoms, resulting in a substitutional solid solution, and Nb atoms also occupy the tetrahedral voids within the structure, leading to the formation of an inclusion solid solution. Structural changes create two types of donor defects in Zr1-xNbxNiSn, along with their corresponding energy states, which are essential for achieving maximum efficiency in converting thermal energy to electrical energy. Modeling of thermoelectric properties showed that the semiconductor solid solution of Zr1-xNbxNiSn is a promising thermoelectric material.
Source: Journal of Thermoelectricity
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: hybrid
Awards: G5370620388, G6414605942
OpenAlex ID: W7166678084