Charge-Compensated Compound Defects in Ga-containing Thermoelectric Skutterudites (pages 3194–3203)
Yuting Qiu, Lili Xi, Xun Shi, Pengfei Qiu, Wenqing Zhang, Lidong Chen, James R. Salvador, Jung Y. Cho, Jihui Yang, Yuan-chun Chien, Sinn-wen Chen, Yinglu Tang and G. Jeffrey Snyder
Article first published online: 6 FEB 2013 | DOI: 10.1002/adfm.201202571
Ga occupies both the void and Sb sites in CoSb3 which is proven by combining first-principles calculations and experiments. The stabilization of the Ga impurity as a compound defect extends the region of skutterudite phase stability toward Ga0.15Co4Sb11.95, whereas the solid–solution region becomes much smaller in other directions of the phase diagram. This compensated defect complex leads to a nearly intrinsic semiconductor with low carrier concentration, and therefore high thermopower, which possesses a much reduced lattice thermal conductivity.