A Chemical Understanding of the Band Convergence in Thermoelectric CoSb3 Skutterudites: Influence of Electron Population, Local Thermal Expansion, and Bonding Interactions

Riley Hanus, Xingyu Guo, Yinglu Tang, Guodong Li, G. Jeffrey Snyder*, Wolfgang G. Zeier

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

19 Scopus citations

Abstract

N-Type skutterudites, such as YbxCo4Sb12, have recently been shown to exhibit high valley degeneracy with possible band convergence, explaining the excellent thermoelectric efficiency of these materials. Using a combined theoretical and experimental approach involving temperature-dependent synchrotron diffraction, molecular orbital diagrams, and computational studies, the chemical nature of critical features in the band structure is highlighted. We identify how n-type doping on the filler site induces structural changes that are observed in both the diffraction data and computational results. Additionally, we show how chemical n-type doping slightly alters the electronic band structure, moving the high-valley degeneracy secondary conduction band closer to the primary conduction band and thus inducing band convergence.

Original languageEnglish (US)
Pages (from-to)1156-1164
Number of pages9
JournalChemistry of Materials
Volume29
Issue number3
DOIs
StatePublished - Feb 14 2017

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Chemistry

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