Electron-phonon coupling and thermal transport in the thermoelectric compound Mo3Sb7-xTex

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© 2015 American Physical Society.Phonon properties of Mo3Sb7-xTex (x=0,1.5,1.7), a potential high-temperature thermoelectric material, have been studied with inelastic neutron and x-ray scattering, and with first-principles simulations. The substitution of Te for Sb leads to pronounced changes in the electronic structure, local bonding, phonon density of states, dispersions, and phonon lifetimes. Alloying with tellurium shifts the Fermi level upward, near the top of the valence band, resulting in a strong suppression of electron-phonon screening and a large overall stiffening of interatomic force constants. The suppression in electron-phonon coupling concomitantly increases group velocities and suppresses phonon scattering rates, surpassing the effects of alloy-disorder scattering and resulting in a surprising increased lattice thermal conductivity in the alloy. We also identify that the local bonding environment changes nonuniformly around different atoms, leading to variable perturbation strengths for different optical phonon branches. Changes in phonon group velocities and phonon scattering rates are quantified, highlighting the large effect of electron-phonon coupling in this compound.






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Bansal, D, CW Li, AH Said, DL Abernathy, J Yan and O Delaire (2015). Electron-phonon coupling and thermal transport in the thermoelectric compound Mo3Sb7-xTex. Physical Review B - Condensed Matter and Materials Physics, 92(21). 10.1103/PhysRevB.92.214301 Retrieved from https://hdl.handle.net/10161/11621.

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Olivier Delaire

Associate Professor of the Thomas Lord Department of Mechanical Engineering and Materials Science

The Delaire group investigates atomistic transport processes of energy and charge, and thermodynamics in energy materials. We use a combined experimental and computational approach to understand and control microscopic energy transport for the design of next-generation materials, in particular for sustainable energy applications. Current materials of interest include superionic conductors, photovoltaics, thermoelectrics, ferroelectrics/multiferroics, and metal-insulator transitions. Our group's studies provide fundamental insights into  atomic dynamics and elementary excitations in condensed-matter systems (phonons, electrons, spins), their couplings and their effects on macroscopic properties. We probe the microscopic underpinnings of transport and thermodynamics properties by integrating neutron and x-ray scattering, optical spectroscopy, and thermal characterization, together with quantum-mechanical computer simulations.

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