Broadband Phonon Scattering in PbTe-based Materials Driven Near the Ferroelectric Phase Transition by Strain or Alloying

Abstract

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. Using first principles calculations, we show that driving PbTe materials to the brink of the ferroelectric phase transition could be a powerful strategy to solve this problem. We illustrate this concept by applying tensile [001] strain to PbTe and its alloys with another rock-salt IV-VI material, PbSe; and by alloying PbTe with a rhombohedral IV-VI material, GeTe. This induces extremely soft optical modes at the zone center, which increase anharmonic acoustic-optical coupling and decrease phonon lifetimes at all frequencies. We predict that PbTe, Pb(Se,Te) and (Pb,Ge)Te alloys driven close to the phase transition in the described manner will have considerably lower lattice thermal conductivity than that of PbTe (by a factor of 2-3). The proposed concept may open new opportunities for the development of more efficient thermoelectric materials.

arXiv comment9 pages, 3 figures

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• Thermally induced band gap increase and high thermoelectric figure of merit of n-type PbTe
• Acoustic Deformation Potentials of $n$-Type PbTe from First Principles
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• Temperature induced band convergence, intervalley scattering and thermoelectric transport in p-type PbTe
• Electron-phonon coupling and electronic thermoelectric properties of n-type PbTe driven near the soft-mode phase transition via lattice expansion
• Anharmonic coherent dynamics of the soft phonon mode of a PbTe crystal
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