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Phonon properties of $\mathrm{Mo_3Sb_{7-x}Te_x}$ ($x=0,1.5, 1.7$), apotential high-temperature thermoelectric material, have been studied withinelastic neutron and x-ray scattering, and with first-principles simulations.The substitution of Te for Sb leads to pronounced changes in the electronicstructure, local bonding, phonon density of states (DOS), dispersions, andphonon lifetimes. Alloying with tellurium shifts the Fermi level upward, nearthe top of the valence band, resulting in a strong suppression ofelectron-phonon screening, and a large overall stiffening of interatomicforce-constants. The suppression in electron-phonon coupling concomitantlyincreases group velocities and suppresses phonon scattering rates, surpassingthe effects of alloy-disorder scattering, and resulting in a surprisingincreased lattice thermal conductivity in the alloy. We also identify that thelocal bonding environment changes non-uniformly around different atoms, leadingto variable perturbation strengths for different optical phonon branches. Therespective roles of changes in phonon group velocities and phonon lifetimes onthe lattice thermal conductivity are quantified. Our results highlight theimportance of the electron-phonon coupling on phonon mean-free-paths in thiscompound, and also estimates the contributions from boundary scattering,umklapp scattering, and point-defect scattering.

Electron-phonon coupling and thermal transport in the thermoelectric compound $\mathrm{Mo_3Sb_{7-x}Te_x}$