Intrinsic low thermal conductivity in weakly ionic rocksalt structures

Zhang, Yi; Dong, Jianjun; Kent, Paul R.  C.; Yang, Jihui; Chen, Changfeng

doi:10.1103/PhysRevB.92.020301

Title: Intrinsic low thermal conductivity in weakly ionic rocksalt structures

Journal Article · Mon Jul 06 00:00:00 EDT 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.92.020301· OSTI ID:1265604

Zhang, Yi ^[1]; Dong, Jianjun ^[2]; Kent, Paul R. C. ^[3]; Yang, Jihui ^[4]; Chen, Changfeng ^[1]

Univ. of Nevada, Las Vegas, NV (United States). Dept. of Physics and HiPSEC
Auburn Univ., AL (United States). Physics Dept.
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences. Computer Science and Mathematics Division
Univ. of Washington, Seattle, WA (United States). Dept. of Materials Science

A fundamental challenge in thermoelectric (TE) material research is meeting the simultaneous requirements of high carrier mobility and low thermal conductivity. Simple crystal structures are ideal for maintaining high carrier mobility, but they usually have high thermal conductivity. Here we show by first-principles lattice dynamics and Boltzmann transport calculations that weakly ionic rocksalt structures exhibit strong lattice anharmonicity and low acoustic-phonon group velocity, which combine to produce intrinsic low thermal conductivity. As a result, we unveil microscopic mechanisms that explain experimental observations and provide insights for TE material design and discovery.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS); Univ. of Nevada, Las Vegas, NV (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: NA0001982; AC05-00OR22725

OSTI ID:: 1265604

Alternate ID(s):: OSTI ID: 1198663; OSTI ID: 1332444

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 92, Issue 2; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 9 works

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