Dr. Ivana Savić

Design

Proximity to structural phase transition is one of the key ingredients in suppressing the thermal conductivity of known good thermoelectric materials like PbTe. Our goal is to engineer the properties of PbTe and related materials to tune their proximity to phase transitions, thereby substantially suppressing the thermal conductivity and further improving their thermoelectric performance.

The major obstacle in the design of materials with low lattice thermal conductivity is the difficulty in efficiently scattering phonons across the entire frequency spectrum. We show that driving PbTe materials to the brink of the soft optical mode phase transition via strain or alloying is a powerful strategy to solve this problem. We predict that PbTe, Pb(Se,Te) and (Pb,Ge)Te alloys driven near the phase transition will have considerably lower lattice thermal conductivity than that of PbTe (by a factor of 2 − 3).

We show how tuning the proximity to the soft optical mode phase transition via chemical composition affects the lattice thermal conductivity of Pb_1-xGe_xTe alloys. Using first-principles virtual-crystal simulations, we find that the anharmonic contribution to thermal conductivity is minimized at the phase transition due to the maximized acoustic-optical anharmonic interaction. Our results suggest that tuning soft optical modes in Pb_1-xGe_xTe and similar alloys may be a promising strategy to enhance their thermoelectric figure of merit.