Thinking Like a Chemist: Intuition in Thermoelectric Materials

Wolfgang G. Zeier, Alex Zevalkink, Zachary M. Gibbs, Geoffroy Hautier, Mercouri G. Kanatzidis*, G. Jeffrey Snyder

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review

478 Scopus citations


The coupled transport properties required to create an efficient thermoelectric material necessitates a thorough understanding of the relationship between the chemistry and physics in a solid. We approach thermoelectric material design using the chemical intuition provided by molecular orbital diagrams, tight binding theory, and a classic understanding of bond strength. Concepts such as electronegativity, band width, orbital overlap, bond energy, and bond length are used to explain trends in electronic properties such as the magnitude and temperature dependence of band gap, carrier effective mass, and band degeneracy and convergence. The lattice thermal conductivity is discussed in relation to the crystal structure and bond strength, with emphasis on the importance of bond length. We provide an overview of how symmetry and bonding strength affect electron and phonon transport in solids, and how altering these properties may be used in strategies to improve thermoelectric performance. Bonding interactions in thermoelectrics: Chemical bonding concepts and molecular orbital theory are used to understand electronic structures and the electronic and thermal transport in semiconductors. Emphasis is placed on the influence of local bonding interactions, such as bond length and orbital overlap, coordination environment, and the expression of lone-pairs.

Original languageEnglish (US)
Pages (from-to)6826-6841
Number of pages16
JournalAngewandte Chemie - International Edition
Issue number24
StatePublished - Jun 6 2016


  • band convergence
  • electronic structures
  • thermal conductivity
  • thermoelectrics

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)


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