Role of sodium doping in lead chalcogenide thermoelectrics

Jiaqing He*, Li Dong Zhao, Jin Cheng Zheng, Jeff W. Doak, Haijun Wu, Hui Qiong Wang, Yeseul Lee, Chris Wolverton, Mercouri G. Kanatzidis, Vinayak P. Dravid

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

129 Scopus citations


The solubility of sodium and its effects on phonon scattering in lead chalcogenide PbQ (Q = Te, Se, S) family of thermoelectric materials was investigated by means of transmission electron microscopy and density functional calculations. Among these three systems, Na has the highest solubility limit (∼2 mol %) in PbS and the lowest ∼0.5 mol %) in PbTe. First-principles electronic structure calculations support the observations, indicating that Na defects have the lowest formation energy in PbS and the highest in PbTe. It was also found that in addition to providing charge carriers (holes) for PbQ, Na introduces point defects (solid solution formation) and nanoscale precipitates; both reduce the lattice thermal conductivity by scattering heat-carrying phonons. These results explain the recent reports of high thermoelectric performance in p-type PbQ materials and may lead to further advances in this class of materials.

Original languageEnglish (US)
Pages (from-to)4624-4627
Number of pages4
JournalJournal of the American Chemical Society
Issue number12
StatePublished - Mar 27 2013

ASJC Scopus subject areas

  • General Chemistry
  • Biochemistry
  • Catalysis
  • Colloid and Surface Chemistry


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