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Resonant bonding leads to low lattice thermal conductivity

Author

Listed:
  • Sangyeop Lee

    (Massachusetts Institute of Technology)

  • Keivan Esfarjani

    (Rutgers University
    Institute for Advanced Materials and Devices for Nanotechnology (IAMDN), Rutgers University)

  • Tengfei Luo

    (University of Notre Dame)

  • Jiawei Zhou

    (Massachusetts Institute of Technology)

  • Zhiting Tian

    (Massachusetts Institute of Technology)

  • Gang Chen

    (Massachusetts Institute of Technology)

Abstract

Understanding the lattice dynamics and low thermal conductivities of IV–VI, V2–VI3 and V materials is critical to the development of better thermoelectric and phase-change materials. Here we provide a link between chemical bonding and low thermal conductivity. Our first-principles calculations reveal that long-ranged interaction along the 〈100〉 direction of the rocksalt structure exist in lead chalcogenides, SnTe, Bi2Te3, Bi and Sb due to the resonant bonding that is common to all of them. This long-ranged interaction in lead chalcogenides and SnTe cause optical phonon softening, strong anharmonic scattering and large phase space for three-phonon scattering processes, which explain why rocksalt IV–VI compounds have much lower thermal conductivities than zincblende III–V compounds. The new insights on the relationship between resonant bonding and low thermal conductivity will help in the development of better thermoelectric and phase change materials.

Suggested Citation

  • Sangyeop Lee & Keivan Esfarjani & Tengfei Luo & Jiawei Zhou & Zhiting Tian & Gang Chen, 2014. "Resonant bonding leads to low lattice thermal conductivity," Nature Communications, Nature, vol. 5(1), pages 1-8, May.
    • Handle: RePEc:nat:natcom:v:5:y:2014:i:1:d:10.1038_ncomms4525
    DOI: 10.1038/ncomms4525
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    Cited by:

    1. T. H. Lee & S. R. Elliott, 2022. "Hypervalency in amorphous chalcogenides," Nature Communications, Nature, vol. 13(1), pages 1-12, December.
    2. Jinfeng Zhu & Qingyong Ren & Chen Chen & Chen Wang & Mingfang Shu & Miao He & Cuiping Zhang & Manh Duc Le & Shuki Torri & Chin-Wei Wang & Jianli Wang & Zhenxiang Cheng & Lisi Li & Guohua Wang & Yuxuan, 2024. "Vacancies tailoring lattice anharmonicity of Zintl-type thermoelectrics," Nature Communications, Nature, vol. 15(1), pages 1-11, December.
    3. Decheng An & Senhao Zhang & Xin Zhai & Wutao Yang & Riga Wu & Huaide Zhang & Wenhao Fan & Wenxian Wang & Shaoping Chen & Oana Cojocaru-Mirédin & Xian-Ming Zhang & Matthias Wuttig & Yuan Yu, 2024. "Metavalently bonded tellurides: the essence of improved thermoelectric performance in elemental Te," Nature Communications, Nature, vol. 15(1), pages 1-13, December.

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