An ab initio study of the thermoelectric enhancement potential in nano-grained TiNiSn.

Novel approaches for the development of highly efficient thermoelectric materials capable of a direct conversion of heat into electricity, are being constantly investigated. TiNiSn based half-Heusler alloys exhibit a high thermoelectric potential for practical, renewable power generation applications. The main challenge of further enhancement of the thermoelectric efficiency of these alloys lies in the reduction of the associated high lattice thermal conductivity values without adversely affecting the electronic transport properties. The current manuscript theoretically investigates two possible routes for overcoming this limitation in TiNiSn alloys. On the one hand, the influence of nano-grained structure of TiNiSn on the electronic structure of the material is theoretically demonstrated. On the other hand, the potential for thermal conductivity reduction upon increasing the Ni fraction in the intermetallic TiNiSn compound via the formation of metallic TiNi2Sn nanoparticles is also shown. Using the applied approach, a useful route for optimizing both the electronic and thermal properties of half-Heusler TiNiSn, for practical thermoelectric applications, is demonstrated.