Orateur
Natalio Mingo
(LITEN/LCH, CEA Grenoble)
Description
Several novel types of nanostructured materials are emerging as potentially suitable for the development of high ZT thermoelectrics. Amongst them, Nanoparticle Embedded in Alloy Thermoelectric (NEAT) materials, offer a good opportunity for theoretical computations to predict thermoelectric properties and compare with experimental results.
In this talk I will first discuss the theoretical approaches to compute the thermal conductivity of NEAT materials, including ab-initio methods. I will present concrete results for SiGe [1], Mg2SiSn, and (BiSb)2Te3 [2] based composites, discussing various expected limits. Finally, the thermoelectric properties of sintered nano-grained composites will be discussed within a simplified model, and a high throughput computational study of the power factor for 3000 sintered compounds will be presented [3].
[1] A. Kundu, N. Mingo, D. A. Broido, and D. A. Stewart, The role of lighter and heavier embedded nanoparticles on the thermal conductivity of SiGe alloys, Phys. Rev. B, 84, 125426 (2011).
[2] N. Ayape-Katcho, N. Mingo and D. A. Broido, Lattice thermal conductivity of (BixSb1−x)2Te3 alloys with embedded nanoparticles, PRB 85, 115208 (2012).
[3] S. Wang, Z. Wang, W. Setyawan, N. Mingo, and S. Curtarolo, Assessing the thermoelectric properties of sintered compounds via high-throughput ab initio calculations, Phys. Rev. X, 1, 021012 (2011).
