Lattice thermal transport in group II-alloyed PbTe

Xia, Yi; Hodges, James M.; Kanatzidis, Mercouri G.; Chan, Maria K. Y.

doi:10.1063/1.5002587

Title: Lattice thermal transport in group II-alloyed PbTe

Journal Article · Thu May 03 00:00:00 EDT 2018 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.5002587· OSTI ID:1461424

Xia, Yi ^[1]; Hodges, James M. ^[2]; Kanatzidis, Mercouri G. ^[3];

^[1]

Argonne National Lab. (ANL), Argonne, IL (United States)
Northwestern Univ., Evanston, IL (United States)
Northwestern Univ., Evanston, IL (United States); Argonne National Lab. (ANL), Argonne, IL (United States)

Here, PbTe, one of the most promising thermoelectric materials, has recently demonstrated a thermoelectric figure of merit (ZT) of above 2.0 when alloyed with group II elements. The improvements are due mainly to significant reduction of lattice thermal conductivity (κ_ι), which was in turn attributed to nanoparticle precipitates. However, a fundamental understanding of various phonon scattering mechanisms within the bulk alloy is still lacking. In this work, we apply the newly-developed density-functional-theory-based compressive sensing lattice dynamics approach to model lattice heat transport in PbTe, MTe, and Pb_0.94M_0.06Te (M = Mg, Ca, Sr, and Ba) and compare our results with experimental measurements, with focus on the strain effect and mass disorder scattering. We find that (1) CaTe, SrTe, and BaTe in the rock-salt structure exhibit much higher kappa(l) than PbTe, while MgTe in the same structure shows anomalously low κ_ι; (2) lattice heat transport of PbTe is extremely sensitive to static strain induced by alloying atoms in solid solution form; (3) mass disorder scattering plays a major role in reducing κ_ι for Mg/Ca/Sr-alloyed PbTe through strongly suppressing the lifetimes of intermediate- and high-frequency phonons, while for Ba-alloyed PbTe, precipitated nanoparticles are also important.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; Midwest Integrated Center for Computational Materials (MICCoM); USDOE

Grant/Contract Number:: AC02-06CH11357; 5J-30161-0010A; AC02-05CH11231

OSTI ID:: 1461424

Alternate ID(s):: OSTI ID: 1435862

Journal Information:: Applied Physics Letters, Vol. 112, Issue 18; ISSN 0003-6951

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 25 works

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