Designing high-Performance layered thermoelectric materials through orbital engineering

Research output: Research - peer-reviewJournal article


  • Jiawei Zhang
  • Lirong Song
  • Georg K. H. Madsen
    Georg K. H. MadsenComputational Materials Discovery, ICAMS, Ruhr-Universität Bochum, GermanyGermany
  • Karl Frederik Færch Fischer
  • Wenqing Zhang
    Wenqing ZhangShanghai Institute of Ceramics Chinese Academy of SciencesMaterials Genome Institute, Shanghai University, Shanghai 200444, ChinaChina
  • Xun Shi
    Xun ShiShanghai Institute of Ceramics Chinese Academy of SciencesChina
  • Bo Brummerstedt Iversen
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.
Original languageEnglish
Article number10892
JournalNature Communications
Number of pages7
StatePublished - 2016

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