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Area of Science:

  • Materials Science
  • Solid State Physics
  • Thermoelectrics

Background:

  • Bismuth copper oxyselenides (BiCuSeO) are promising thermoelectric materials.
  • Improving their thermoelectric figure of merit (ZT) is hindered by poor electrical transport properties.
  • Previous research indicated a single power factor maximum in these materials.

Purpose of the Study:

  • To investigate the effect of lead (Pb) doping on the thermoelectric properties of BiCuSeO.
  • To understand the underlying mechanisms responsible for enhanced power factor and ZT.
  • To explore novel strategies for optimizing thermoelectric performance in BiCuSeO.

Main Methods:

  • First-principles calculations to analyze electronic structure.
  • Numerical modeling to simulate material behavior.
  • Experimental synthesis and characterization of Pb-doped BiCuSeO samples.

Main Results:

  • Observed three distinct power factor maxima in Pb-doped BiCuSeO, contrary to previous findings.
  • Attributed these maxima to Fermi energy optimization, band convergence, and a compositing effect from PbSe precipitates.
  • Achieved peak ZT values of 0.9, 1.1, and 1.3 at 873 K for samples with 4, 10, and 14 at.% Pb doping, respectively.

Conclusions:

  • Lead doping significantly enhances the thermoelectric properties of BiCuSeO through complex electronic structure modifications.
  • Band convergence and in situ nanoprecipitation of PbSe are key mechanisms driving the improved ZT.
  • This study provides accurate band structure characterization and highlights a new route for high-performance thermoelectric materials.