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Title: Intrinsic low thermal conductivity in weakly ionic rocksalt structures

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. In this paper, 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. Finally, we unveil microscopic mechanisms that explain experimental observations and provide insights for TE material design and discovery.
 [1] ;  [2] ;  [3] ;  [4] ;  [1]
  1. Univ. of Nevada, Las Vegas, NV (United States). Dept. of Physics and HiPSEC
  2. Auburn Univ., AL (United States). Physics Dept.
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences. Computer Science and Mathematics Division
  4. Univ. of Washington, Seattle, WA (United States). Dept. of Materials Science
Publication Date:
OSTI Identifier:
Grant/Contract Number:
NA0001982; AC05-00OR22725
Accepted Manuscript
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 92; Journal Issue: 2; Journal ID: ISSN 1098-0121
American Physical Society (APS)
Research Org:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States