Modulating phonon dynamics: tailoring lattice vibrations to enhance thermoelectric efficiency in Mg3(Sb, Bi)2 alloy

Gang Wu, Airan Li, Longquan Wang, Xinzhi Wu, Xinyuan Wang and Takao Mori ()
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Gang Wu: National Institute for Materials Science (NIMS), Research Center for Materials Nanoarchitectonics (MANA)
Airan Li: National Institute for Materials Science (NIMS), Research Center for Materials Nanoarchitectonics (MANA)
Longquan Wang: National Institute for Materials Science (NIMS), Research Center for Materials Nanoarchitectonics (MANA)
Xinzhi Wu: National Institute for Materials Science (NIMS), Research Center for Materials Nanoarchitectonics (MANA)
Xinyuan Wang: National Institute for Materials Science (NIMS), Research Center for Materials Nanoarchitectonics (MANA)
Takao Mori: National Institute for Materials Science (NIMS), Research Center for Materials Nanoarchitectonics (MANA)

Nature Communications, 2025, vol. 16, issue 1, 1-11

Abstract: Abstract Heat in crystalline materials is transported by phonons from lattice vibrations, and lattice thermal conductivity critically determines thermoelectric performance. Different from conventional approach that reduce thermal conductivity via extrinsic additives sacrificing electrical transport, here, we demonstrate a notable advancement in the n-type Mg3Sb1.5Bi0.5 by modulating phonon dynamics through lattice softening and simultaneously suppressing the phonon mean free path in a more localized manner while remaining compositionally invariant. Originating from Mg vacancies and derivative defects, elevated internal strain degrades bonding rigidity and localize phonons at the lattice-constant level, yielding an ultra-low thermal conductivity of 0.3 W m⁻¹ K⁻¹, close to the theoretical minimum. This intrinsic strategy, combined with electron concentration optimization, yields a ZTmax of 2.06 and an extraordinary ZTave of 1.58, exceeding state-of-the-art n-type materials. Furthermore, a single-leg generator and two-pair module deliver conversion efficiencies of 12.5% (ΔT = 440 K) and 7.4% (ΔT = 300 K), respectively, highlighting exceptional potential for waste heat recovery.

Date: 2025
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DOI: 10.1038/s41467-025-65325-7

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