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Designing high-performance layered thermoelectric materials through orbital engineering

Author

Listed:
  • Jiawei Zhang

    (Center for Materials Crystallography, Aarhus University, Langelandsgade 140)

  • Lirong Song

    (Center for Materials Crystallography, Aarhus University, Langelandsgade 140)

  • Georg K. H. Madsen

    (Computational Materials Discovery, ICAMS, Ruhr-Universität Bochum)

  • Karl F. F. Fischer

    (Center for Materials Crystallography, Aarhus University, Langelandsgade 140)

  • Wenqing Zhang

    (State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences
    Materials Genome Institute, Shanghai University)

  • Xun Shi

    (State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences)

  • Bo B. Iversen

    (Center for Materials Crystallography, Aarhus University, Langelandsgade 140)

Abstract

Thermoelectric technology, which possesses potential application in recycling industrial waste heat as energy, calls for novel high-performance materials. The systematic exploration of novel thermoelectric materials with excellent electronic transport properties is severely hindered by limited insight into the underlying bonding orbitals of atomic structures. Here we propose a simple yet successful strategy to discover and design high-performance layered thermoelectric materials through minimizing the crystal field splitting energy of orbitals to realize high orbital degeneracy. The approach naturally leads to design maps for optimizing the thermoelectric power factor through forming solid solutions and biaxial strain. Using this approach, we predict a series of potential thermoelectric candidates from layered CaAl2Si2-type Zintl compounds. Several of them contain nontoxic, low-cost and earth-abundant elements. Moreover, the approach can be extended to several other non-cubic materials, thereby substantially accelerating the screening and design of new thermoelectric materials.

Suggested Citation

  • Jiawei Zhang & Lirong Song & Georg K. H. Madsen & Karl F. F. Fischer & Wenqing Zhang & Xun Shi & Bo B. Iversen, 2016. "Designing high-performance layered thermoelectric materials through orbital engineering," Nature Communications, Nature, vol. 7(1), pages 1-7, April.
    • Handle: RePEc:nat:natcom:v:7:y:2016:i:1:d:10.1038_ncomms10892
    DOI: 10.1038/ncomms10892
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    Cited by:

    1. Pascal Boulet & Marie-Christine Record, 2020. "Theoretical Investigations of the BaRh 2 Ge 4 X 6 (X = S, Se, Te) Compounds," Energies, MDPI, vol. 13(23), pages 1-21, December.

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