Tuneable local order in thermoelectric crystals

• Published in: IUCrJ Vol. 8; no. 4; pp. 695 - 702
• Main Authors: Roth, Nikolaj, Beyer, Jonas, Fischer, Karl F. F., Xia, Kaiyang, Zhu, Tiejun, Iversen, Bo B.
• Format: Journal Article
• Language: English
• Published: Chester International Union of Crystallography 01.07.2021
• Subjects: Composition; Crystal structure; diffuse scattering; hidden phases; Lattice vacancies; local order; Material properties; Periodic structures; Research Papers; Sensors; Single crystals; Thermoelectricity; thermoelectrics; Vacancies
• ISSN: 2052-2525; 2052-2525
• DOI: 10.1107/S2052252521005479

Although crystalline solids are characterized by their periodic structures, some are only periodic on average and deviate on a local scale. Such disordered crystals with distinct local structures have unique properties arising from both collective and localized behaviour. Different local orderings can exist with identical average structures, making their differences hidden to Bragg diffraction methods. Using high-quality single-crystal X-ray diffuse scattering the local order in thermoelectric half-Heusler Nb 1− x CoSb is investigated, for which different local orderings are observed. It is shown that the vacancy distribution follows a vacancy repulsion model and the crystal composition is found always to be close to x = 1/6 irrespective of nominal sample composition. However, the specific synthesis method controls the local order and thereby the thermoelectric properties thus providing a new frontier for tuning material properties.