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Thinking Like a Chemist: Intuition in Thermoelectric Materials

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Zeier, Wolfgang G. [Department of Materials Science and Engineering, Northwestern University, Evanston, USA] Zevalkink, Alex [Max-Planck-Institut fûr Chemische Physik fester Stoffe, Desden, Germany] Gibbs, Zachary M. [Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, USA] Hautier, Geoffroy [UCL] Kanatzidis, Mercouri G. [Department of Chemistry, Northwestern University, Evanston, USA] Snyder, G. Jeffrey [Department of Materials Science and Engineering, Nothwestern University, Evanston, USA]

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.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès restreint
Publication date 2016
Language Anglais
Journal information "Angewandte Chemie (International Edition)" - (2016)
Peer reviewed yes
Publisher Wiley - V C H Verlag GmbH & Co. KGaA (Weinheim)
issn 1433-7851
e-issn 1521-3773
Publication status Publié
Affiliation UCL - SST/IMCN/NAPS - Nanoscopic Physics
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Bibliographic reference Zeier, Wolfgang G. ; Zevalkink, Alex ; Gibbs, Zachary M. ; Hautier, Geoffroy ; Kanatzidis, Mercouri G. ; et. al. Thinking Like a Chemist: Intuition in Thermoelectric Materials. In: Angewandte Chemie (International Edition), (2016)
Permanent URL http://hdl.handle.net/2078.1/174296